1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol

C11H18OS — CID 142016588

IUPAC1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol
SMILESCCC(O)CSCC1C=CC=CC1
InChIInChI=1S/C11H18OS/c1-2-11(12)9-13-8-10-6-4-3-5-7-10/h3-6,10-12H,2,7-9H2,1H3
InChIKeyKUWLIZGIZWTVKA-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.62
Rot. Bonds5

About 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol

1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol (PubChem CID 142016588) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol.

Molecular Properties

Compound Name1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol
PubChem CID142016588
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol
SMILESCCC(O)CSCC1C=CC=CC1
InChIInChI=1S/C11H18OS/c1-2-11(12)9-13-8-10-6-4-3-5-7-10/h3-6,10-12H,2,7-9H2,1H3
InChIKeyKUWLIZGIZWTVKA-UHFFFAOYSA-N
XLogP2.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]sulfanylethanol
CID 134886835
(1R)-2-tert-butylsulfinyl-1-cyclohexa-2,5-dien-1-ylethanol
CID 134896590
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
2-(5-methyl-2-propan-2-yl-2H-thiophen-5-yl)ethanol
CID 118437128
4-(8-Methylnona-1,3,5-trien-4-ylsulfanyl)butan-1-ol
CID 123311410
3-(4-Methylhex-2-en-3-ylsulfanyl)propane-1,2-diol
CID 123526385
2-(6-Methylcyclohexa-1,3-dien-1-yl)sulfanylethanol
CID 142084785
3-Methyl-3-prop-1-en-2-ylsulfanylhex-4-en-2-ol
CID 146603730
2-[1-(2-Methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
CID 148667532
3-[Dimethyl-(4-methylcyclohexa-2,4-dien-1-yl)-lambda4-sulfanyl]propan-1-ol
CID 156433426
ethane;6-methyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-thiopyran-3-ol
CID 156881993
2-[Cyclohexa-2,4-dien-1-yl-(2-hydroxyethyl)-methyl-lambda4-sulfanyl]ethanol
CID 164145645

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol?
The IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol (CID 142016588) is 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol.
What is the SMILES notation for 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol?
The canonical SMILES for 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol is CCC(O)CSCC1C=CC=CC1.
What is the InChIKey of 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol?
The InChIKey is KUWLIZGIZWTVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-2-11(12)9-13-8-10-6-4-3-5-7-10/h3-6,10-12H,2,7-9H2,1H3.
What are the key properties of 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol?
1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol has a molecular weight of 198.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,4-dien-1-ylmethylsulfanyl)butan-2-ol is sourced from PubChem (CID 142016588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).