(R) - (+) -Thiolactomycin

CAT: 0926-HDA07932-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-HDA07932-04Size:50 mg

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CAS Number

82079-32-1

MDL Number

MFCD01940028

Smiles

CS (=O) (=O) C1=C (N=C (S1) N) C2=CC=C (C=C2) Cl

Molecular Formula

C11H14O2S

Molecular Weight

210.29 g/mol

Controlled

Chemical Information

Thiolactomycin

from actinomycetes; structure given in first source

CAS Number	82079-32-1
PubChem CID	135403829
IUPAC Name	(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
Molecular Formula	C11H14O2S
Molecular Weight	210.29
XLogP	2.8
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	352

SMILES

CC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O

InChI

InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1

InChIKey

SYQNUQSGEWNWKV-XUIVZRPNSA-N

Chemical Structure

2D Structure

CAS: 82079-32-1

CID: 135403829

Formula: C11H14O2S

MW: 210.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.29
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	210.07145086
Monoisotopic Mass	210.07145086
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes