(E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid

C7H12O3S — CID 57445552

IUPAC(E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid
SMILESO=C(O)C[C@H](O)/C=C/CCS
InChIInChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1
InChIKeyUNSBLAMOMWTOIP-OFRQFNDLSA-N
MW176.24 g/mol
LogP0.70
Rot. Bonds5

About (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid

(E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid (PubChem CID 57445552) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid
PubChem CID57445552
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name(E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid
SMILESO=C(O)C[C@H](O)/C=C/CCS
InChIInChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1
InChIKeyUNSBLAMOMWTOIP-OFRQFNDLSA-N
XLogP0.70
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trans-3-Hydroxyhex-4-enoic acid
CID 12740487
(E)-7-[[(E)-6-carboxy-5-hydroxyhex-3-enyl]disulfanyl]-3-hydroxyhept-4-enoic acid
CID 126649483
3-Hydroxy-4-octenoic acid
CID 14359735
ss-Propenylhydracrylsaure
CID 54147029
3-Hydroxy-7-mercapto-4heptenoic acid
CID 76540207
(3S)-3-hydroxy-7-sulfanylhept-4-enoic acid
CID 90988941
methyl (E)-3-hydroxyhex-4-enoate
CID 12740522
(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
CID 137347963
methyl (E,3R)-3-hydroxyhex-4-enoate
CID 12740521
(3R)-3-hydroxy-7-sulfanylhept-4-enoic acid
CID 91482617
(3S)-3-hydroxy-7-sulfanylidenehept-4-enoic acid
CID 123639474
(E,3S)-3-hydroxyhex-4-enoic acid
CID 10080430

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid?
The IUPAC name of (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid (CID 57445552) is (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid.
What is the SMILES notation for (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid?
The canonical SMILES for (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid is O=C(O)C[C@H](O)/C=C/CCS.
What is the InChIKey of (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid?
The InChIKey is UNSBLAMOMWTOIP-OFRQFNDLSA-N. The full InChI is InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1.
What are the key properties of (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid?
(E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid has a molecular weight of 176.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-hydroxy-7-sulfanylhept-4-enoic acid is sourced from PubChem (CID 57445552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).