2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol

C9H16OS — CID 14433338

IUPAC2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol
SMILESC/C=C/C1(C)SCC(C)C1O
InChIInChI=1S/C9H16OS/c1-4-5-9(3)8(10)7(2)6-11-9/h4-5,7-8,10H,6H2,1-3H3/b5-4+
InChIKeyGOMNOWNKLMSYSS-SNAWJCMRSA-N
MW172.29 g/mol
LogP2.07
Rot. Bonds1

About 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol

2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol (PubChem CID 14433338) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol.

Molecular Properties

Compound Name2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol
PubChem CID14433338
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol
SMILESC/C=C/C1(C)SCC(C)C1O
InChIInChI=1S/C9H16OS/c1-4-5-9(3)8(10)7(2)6-11-9/h4-5,7-8,10H,6H2,1-3H3/b5-4+
InChIKeyGOMNOWNKLMSYSS-SNAWJCMRSA-N
XLogP2.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-methyl-6-propan-2-ylsulfanylhex-5-en-3-ol
CID 13263784
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
(1S,2S)-2-(1,3-dithiolan-2-ylidenemethyl)cyclopent-3-en-1-ol
CID 134889640
(3R,4S)-4-methyl-1-methylsulfanylhex-5-en-3-ol
CID 164671379
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
6-Hydroxy-7,7-dimethyl-oct-3-enedithioic acid, isopropyl ester
CID 5367804
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
(4E)-4-ethenyl-2-methyl-2-(thiolan-1-ium-1-yl)hepta-4,6-dien-3-ol
CID 58205897
(2R)-2,5-dimethylthiane;hex-5-en-3-ol
CID 69956047
Hex-5-en-3-ol;3-methylthiane
CID 69957427

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol?
The IUPAC name of 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol (CID 14433338) is 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol.
What is the SMILES notation for 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol?
The canonical SMILES for 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol is C/C=C/C1(C)SCC(C)C1O.
What is the InChIKey of 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol?
The InChIKey is GOMNOWNKLMSYSS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-5-9(3)8(10)7(2)6-11-9/h4-5,7-8,10H,6H2,1-3H3/b5-4+.
What are the key properties of 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol?
2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol has a molecular weight of 172.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-[(E)-prop-1-enyl]thiolan-3-ol is sourced from PubChem (CID 14433338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).