S-hexyl prop-2-enethioate

C9H16OS — CID 57039086

IUPACS-hexyl prop-2-enethioate
SMILESC=CC(=O)SCCCCCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
InChIKeyHULWAHATVZHMFY-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.01
Rot. Bonds6

About S-hexyl prop-2-enethioate

S-hexyl prop-2-enethioate (PubChem CID 57039086) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is S-hexyl prop-2-enethioate.

Molecular Properties

Compound NameS-hexyl prop-2-enethioate
PubChem CID57039086
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameS-hexyl prop-2-enethioate
SMILESC=CC(=O)SCCCCCC
InChIInChI=1S/C9H16OS/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3
InChIKeyHULWAHATVZHMFY-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
S-hexyl but-3-enethioate
CID 10035351
octadecyl prop-2-enedithioate
CID 15178433
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
S-octyl undec-10-enethioate
CID 101446304
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-octan-2-yl prop-2-enethioate
CID 141082547
S-(3,3-difluoropropyl) prop-2-enethioate
CID 89332464
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700

Frequently Asked Questions

What is the IUPAC name of S-hexyl prop-2-enethioate?
The IUPAC name of S-hexyl prop-2-enethioate (CID 57039086) is S-hexyl prop-2-enethioate.
What is the SMILES notation for S-hexyl prop-2-enethioate?
The canonical SMILES for S-hexyl prop-2-enethioate is C=CC(=O)SCCCCCC.
What is the InChIKey of S-hexyl prop-2-enethioate?
The InChIKey is HULWAHATVZHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3.
What are the key properties of S-hexyl prop-2-enethioate?
S-hexyl prop-2-enethioate has a molecular weight of 172.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexyl prop-2-enethioate is sourced from PubChem (CID 57039086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).