NSC 95397 100mg

CAT: 0628-A11470-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A11470-100Size:100 mg

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CAS Number

93718-83-3

Chemical Information

2,3-Bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone

2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione is a member of 1,4-naphthoquinones.

CAS Number	93718-83-3
PubChem CID	262093
IUPAC Name	2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione
Molecular Formula	C14H14O4S2
Molecular Weight	310.4
XLogP	1.5
Topological Polar Surface Area	125
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	20
Formal Charge	0
Complexity	381

SMILES

C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO

InChI

InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2

InChIKey

MAASHDQFQDDECQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 93718-83-3

CID: 262093

Formula: C14H14O4S2

MW: 310.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	310.4
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	310.03335127
Monoisotopic Mass	310.03335127
Topological Polar Surface Area	125 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	381
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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