CBHcy

CAT: 0127-BUP07962-04Size: 50 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP07962-04Size:50 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

88096-02-0

Purity

=98%

Smiles

O=C(O)CCCCSCCC(N)C(=O)O

Chemical Information

(R,S)-5-(3-amino-3-carboxy-propylsulfanyl)-pentanoic acid

CAS Number	88096-02-0
PubChem CID	3518587
IUPAC Name	5-(3-amino-3-carboxypropyl)sulfanylpentanoic acid
Molecular Formula	C9H17NO4S
Molecular Weight	235.30
XLogP	-1.7
Topological Polar Surface Area	126
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	15
Formal Charge	0
Complexity	210

SMILES

C(CCSCCC(C(=O)O)N)CC(=O)O

InChI

InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)

InChIKey

BMONDXDFXRPNKQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 88096-02-0

CID: 3518587

Formula: C9H17NO4S

MW: 235.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	235.30
XLogP3	-1.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	235.08782920
Monoisotopic Mass	235.08782920
Topological Polar Surface Area	126 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	210
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
T25210-01	CBHcy