(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid

C6H8O3S — CID 68592409

IUPAC(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@H]1C2SCC(O)C21
InChIInChI=1S/C6H8O3S/c7-2-1-10-5-3(2)4(5)6(8)9/h2-5,7H,1H2,(H,8,9)/t2?,3?,4-,5?/m1/s1
InChIKeyQTHZCBKQVKNSLE-VVPSWURXSA-N
MW160.19 g/mol
LogP-0.21
Rot. Bonds1

About (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid

(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 68592409) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID68592409
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)[C@H]1C2SCC(O)C21
InChIInChI=1S/C6H8O3S/c7-2-1-10-5-3(2)4(5)6(8)9/h2-5,7H,1H2,(H,8,9)/t2?,3?,4-,5?/m1/s1
InChIKeyQTHZCBKQVKNSLE-VVPSWURXSA-N
XLogP-0.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 10679169
4-Hydroxy-2-thiabicyclo[3.1.0]hexane-1-carboxylic acid
CID 21474826
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 59712938
Ethyl(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 66902461
(4S,6S)-1-ethyl-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66902463
methyl 2-[(1S,4S,5S,6R)-4-hydroxy-2-thiabicyclo[3.1.0]hexan-6-yl]acetate
CID 67560382
ethenyl (1R,4S,5S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate;molecular hydrogen
CID 157366635
Ethyl 4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 77214931
2-(4-Hydroxythian-3-yl)acetic acid
CID 82410749
3-[(3R,4S)-4-hydroxythiolan-3-yl]propanoic acid
CID 96227204
3-[(3R,4R)-4-hydroxythiolan-3-yl]propanoic acid
CID 96227206
3-[(3R,4S)-3-hydroxythian-4-yl]propanoic acid
CID 96238515

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid (CID 68592409) is (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)[C@H]1C2SCC(O)C21.
What is the InChIKey of (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is QTHZCBKQVKNSLE-VVPSWURXSA-N. The full InChI is InChI=1S/C6H8O3S/c7-2-1-10-5-3(2)4(5)6(8)9/h2-5,7H,1H2,(H,8,9)/t2?,3?,4-,5?/m1/s1.
What are the key properties of (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid?
(4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of -0.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hydroxy-2-thiabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 68592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).