hex-4-enethioic S-acid

C6H10OS — CID 91532049

IUPAChex-4-enethioic S-acid
SMILESCC=CCCC(=O)S
InChIInChI=1S/C6H10OS/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)
InChIKeyXCFPMZPYBFSQSD-UHFFFAOYSA-N
MW130.21 g/mol
LogP1.80
Rot. Bonds3

About hex-4-enethioic S-acid

hex-4-enethioic S-acid (PubChem CID 91532049) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is hex-4-enethioic S-acid.

Molecular Properties

Compound Namehex-4-enethioic S-acid
PubChem CID91532049
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Namehex-4-enethioic S-acid
SMILESCC=CCCC(=O)S
InChIInChI=1S/C6H10OS/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)
InChIKeyXCFPMZPYBFSQSD-UHFFFAOYSA-N
XLogP1.80
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z,2E)-2-ethylidenehept-5-enoic acid
CID 101190230
(2Z,19Z)-henicosa-2,19-dien-11-one
CID 170029762
non-7-en-4-one
CID 57110919
undec-2-en-6-one;hydrochloride
CID 175086863
non-7-en-3-one
CID 56994302
(Z)-1,1,1-trifluorohept-5-en-2-one
CID 145337030
ethane;(E)-N-methylhex-4-enamide
CID 178010594
[(E)-pent-3-enyl] (E)-hex-4-enoate
CID 155647777
acetic acid;(E)-hex-2-ene
CID 174958018
(E)-hept-5-enamide
CID 18415105
(5Z)-hepta-1,5-dien-2-ol
CID 89297619
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745

Frequently Asked Questions

What is the IUPAC name of hex-4-enethioic S-acid?
The IUPAC name of hex-4-enethioic S-acid (CID 91532049) is hex-4-enethioic S-acid.
What is the SMILES notation for hex-4-enethioic S-acid?
The canonical SMILES for hex-4-enethioic S-acid is CC=CCCC(=O)S.
What is the InChIKey of hex-4-enethioic S-acid?
The InChIKey is XCFPMZPYBFSQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10OS/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8).
What are the key properties of hex-4-enethioic S-acid?
hex-4-enethioic S-acid has a molecular weight of 130.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-enethioic S-acid is sourced from PubChem (CID 91532049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).