(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane

C9H13NO2S2 — CID 167673634

IUPAC(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane
SMILESO=C(O)C[C@H](c1cncs1)C1CC1.S
InChIInChI=1S/C9H11NO2S.H2S/c11-9(12)3-7(6-1-2-6)8-4-10-5-13-8;/h4-7H,1-3H2,(H,11,12);1H2/t7-;/m0./s1
InChIKeyUMOBVPMANQVNLJ-FJXQXJEOSA-N
MW231.34 g/mol
LogP2.22
Rot. Bonds4

About (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane

(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane (PubChem CID 167673634) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane
PubChem CID167673634
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Name(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane
SMILESO=C(O)C[C@H](c1cncs1)C1CC1.S
InChIInChI=1S/C9H11NO2S.H2S/c11-9(12)3-7(6-1-2-6)8-4-10-5-13-8;/h4-7H,1-3H2,(H,11,12);1H2/t7-;/m0./s1
InChIKeyUMOBVPMANQVNLJ-FJXQXJEOSA-N
XLogP2.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-Thiazol-5-yl)propanoic acid hydrochloride
CID 119032094
rac-(1R,2R)-2-(2-chloro-1,3-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 165828618
3-(Thiazol-5-yl)propanoic acid
CID 45121677
methyl (3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoate
CID 165405059
(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405168
(3S)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405366
(3R)-3-(2-methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405549
sulfane;(3S)-3-(1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167565459
3-(1,3-Thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 169694038
3-(2-Methyl-1,3-thiazol-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 175526187
methyl (3S)-2,2-dimethyl-3-(1,3-thiazol-5-yl)pent-4-enoate
CID 134962803
3-Fluoro-3-(1,3-thiazol-5-yl)butanoic acid
CID 83817852

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane?
The IUPAC name of (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane (CID 167673634) is (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane.
What is the SMILES notation for (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane?
The canonical SMILES for (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane is O=C(O)C[C@H](c1cncs1)C1CC1.S.
What is the InChIKey of (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane?
The InChIKey is UMOBVPMANQVNLJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11NO2S.H2S/c11-9(12)3-7(6-1-2-6)8-4-10-5-13-8;/h4-7H,1-3H2,(H,11,12);1H2/t7-;/m0./s1.
What are the key properties of (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane?
(3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane has a molecular weight of 231.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-(1,3-thiazol-5-yl)propanoic acid;sulfane is sourced from PubChem (CID 167673634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).