S-hexyl but-3-enethioate

C10H18OS — CID 10035351

IUPACS-hexyl but-3-enethioate
SMILESC=CCC(=O)SCCCCCC
InChIInChI=1S/C10H18OS/c1-3-5-6-7-9-12-10(11)8-4-2/h4H,2-3,5-9H2,1H3
InChIKeySRJOXEHNZGYDMF-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.40
Rot. Bonds7

About S-hexyl but-3-enethioate

S-hexyl but-3-enethioate (PubChem CID 10035351) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is S-hexyl but-3-enethioate.

Molecular Properties

Compound NameS-hexyl but-3-enethioate
PubChem CID10035351
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC NameS-hexyl but-3-enethioate
SMILESC=CCC(=O)SCCCCCC
InChIInChI=1S/C10H18OS/c1-3-5-6-7-9-12-10(11)8-4-2/h4H,2-3,5-9H2,1H3
InChIKeySRJOXEHNZGYDMF-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-octyl undec-10-enethioate
CID 101446304
S-hexyl prop-2-enethioate
CID 57039086
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate
CID 12950005
S-butyl nonanethioate
CID 10421399
S-octadecyl butanethioate;trimethylstannane
CID 173446617
octadecyl prop-2-enedithioate
CID 15178433
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
O-prop-2-enyl pentylsulfanylmethanethioate
CID 21278565

Frequently Asked Questions

What is the IUPAC name of S-hexyl but-3-enethioate?
The IUPAC name of S-hexyl but-3-enethioate (CID 10035351) is S-hexyl but-3-enethioate.
What is the SMILES notation for S-hexyl but-3-enethioate?
The canonical SMILES for S-hexyl but-3-enethioate is C=CCC(=O)SCCCCCC.
What is the InChIKey of S-hexyl but-3-enethioate?
The InChIKey is SRJOXEHNZGYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-3-5-6-7-9-12-10(11)8-4-2/h4H,2-3,5-9H2,1H3.
What are the key properties of S-hexyl but-3-enethioate?
S-hexyl but-3-enethioate has a molecular weight of 186.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl but-3-enethioate is sourced from PubChem (CID 10035351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).