(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid

C7H10O3S — CID 123639474

IUPAC(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid
SMILESO=C(O)C[C@H](O)C=CCC=S
InChIInChI=1S/C7H10O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3-4,6,8H,2,5H2,(H,9,10)/t6-/m1/s1
InChIKeyLKUYVLKWFCKGFX-ZCFIWIBFSA-N
MW174.22 g/mol
LogP0.77
Rot. Bonds5

About (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid

(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid (PubChem CID 123639474) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid
PubChem CID123639474
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid
SMILESO=C(O)C[C@H](O)C=CCC=S
InChIInChI=1S/C7H10O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3-4,6,8H,2,5H2,(H,9,10)/t6-/m1/s1
InChIKeyLKUYVLKWFCKGFX-ZCFIWIBFSA-N
XLogP0.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid?
The IUPAC name of (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid (CID 123639474) is (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid.
What is the SMILES notation for (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid?
The canonical SMILES for (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid is O=C(O)C[C@H](O)C=CCC=S.
What is the InChIKey of (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid?
The InChIKey is LKUYVLKWFCKGFX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3-4,6,8H,2,5H2,(H,9,10)/t6-/m1/s1.
What are the key properties of (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid?
(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid has a molecular weight of 174.22 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid is sourced from PubChem (CID 123639474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).