4-sulfanylhexyl prop-2-enoate

C9H16O2S — CID 141236879

IUPAC4-sulfanylhexyl prop-2-enoate
SMILESC=CC(=O)OCCCC(S)CC
InChIInChI=1S/C9H16O2S/c1-3-8(12)6-5-7-11-9(10)4-2/h4,8,12H,2-3,5-7H2,1H3
InChIKeySOJRQWZGXNCULP-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.20
Rot. Bonds6

About 4-sulfanylhexyl prop-2-enoate

4-sulfanylhexyl prop-2-enoate (PubChem CID 141236879) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 4-sulfanylhexyl prop-2-enoate.

Molecular Properties

Compound Name4-sulfanylhexyl prop-2-enoate
PubChem CID141236879
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name4-sulfanylhexyl prop-2-enoate
SMILESC=CC(=O)OCCCC(S)CC
InChIInChI=1S/C9H16O2S/c1-3-8(12)6-5-7-11-9(10)4-2/h4,8,12H,2-3,5-7H2,1H3
InChIKeySOJRQWZGXNCULP-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylhexyl prop-2-enoate
CID 58980362
4-aminohexyl prop-2-enoate
CID 91140688
4-hydroxyoctyl prop-2-enoate
CID 142754995
4-(dimethylamino)pentyl prop-2-enoate
CID 159489055
6-prop-2-enoyloxyhexane-3-sulfonic acid
CID 140531480
4,4-bis(2-methoxyethoxy)butyl prop-2-enoate
CID 87318411
(5-chloro-4-hydroxypentyl) prop-2-enoate
CID 173355763
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
tributyl(4-prop-2-enoyloxybutyl)phosphanium
CID 18779276
3-hexylnonyl prop-2-enoate;4-nonyltridecyl prop-2-enoate;4-octyltridecyl prop-2-enoate;3-pentyldecyl prop-2-enoate
CID 159209362

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylhexyl prop-2-enoate?
The IUPAC name of 4-sulfanylhexyl prop-2-enoate (CID 141236879) is 4-sulfanylhexyl prop-2-enoate.
What is the SMILES notation for 4-sulfanylhexyl prop-2-enoate?
The canonical SMILES for 4-sulfanylhexyl prop-2-enoate is C=CC(=O)OCCCC(S)CC.
What is the InChIKey of 4-sulfanylhexyl prop-2-enoate?
The InChIKey is SOJRQWZGXNCULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-8(12)6-5-7-11-9(10)4-2/h4,8,12H,2-3,5-7H2,1H3.
What are the key properties of 4-sulfanylhexyl prop-2-enoate?
4-sulfanylhexyl prop-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylhexyl prop-2-enoate is sourced from PubChem (CID 141236879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).