1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol

C12H18OS — CID 71500827

IUPAC1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol
SMILESCC(S)C(C)(O)C#CC1=CCCCC1
InChIInChI=1S/C12H18OS/c1-10(14)12(2,13)9-8-11-6-4-3-5-7-11/h6,10,13-14H,3-5,7H2,1-2H3
InChIKeyPXKDDUCFQNGOSO-UHFFFAOYSA-N
MW210.34 g/mol
LogP2.56
Rot. Bonds1

About 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol

1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol (PubChem CID 71500827) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol
PubChem CID71500827
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol
SMILESCC(S)C(C)(O)C#CC1=CCCCC1
InChIInChI=1S/C12H18OS/c1-10(14)12(2,13)9-8-11-6-4-3-5-7-11/h6,10,13-14H,3-5,7H2,1-2H3
InChIKeyPXKDDUCFQNGOSO-UHFFFAOYSA-N
XLogP2.56
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxybut-1-ynyl)cyclohexene
CID 91390074
4-(cyclohexen-1-yl)-N,N-dimethylbut-3-yn-2-amine
CID 91031840
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
1-(cyclohexen-1-yl)hex-1-yn-3-ol
CID 16724041
2-[(1E)-cyclododecen-1-yl]propan-2-ol
CID 88736896
1-(3,3-diethoxyprop-1-ynyl)cyclohexene
CID 13244494
2-(cyclohexen-1-yl)pentane-2,4-diol
CID 14546133
1-[3-[3-(cyclohexen-1-yl)prop-2-ynylsulfanyl]prop-1-ynyl]cyclohexene
CID 15500113
1-[2-(cyclohexen-1-yl)ethynyl]cyclohexan-1-ol
CID 10398004
8-(cyclohexen-1-yl)oct-7-yn-3-one
CID 101478958
[3-(cyclopenten-1-yl)-1-methoxyprop-2-ynylidene]chromium
CID 10914366
[(E)-5-(cyclopenten-1-yl)-3,3-dimethylpent-1-en-4-ynyl]benzene
CID 102046787

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol?
The IUPAC name of 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol (CID 71500827) is 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol.
What is the SMILES notation for 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol?
The canonical SMILES for 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol is CC(S)C(C)(O)C#CC1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol?
The InChIKey is PXKDDUCFQNGOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-10(14)12(2,13)9-8-11-6-4-3-5-7-11/h6,10,13-14H,3-5,7H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol?
1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol has a molecular weight of 210.34 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-3-methyl-4-sulfanylpent-1-yn-3-ol is sourced from PubChem (CID 71500827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).