2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol

C12H20OS — CID 148667532

IUPAC2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
SMILESCCC(SCCO)C1=C(C)CCC=C1
InChIInChI=1S/C12H20OS/c1-3-12(14-9-8-13)11-7-5-4-6-10(11)2/h5,7,12-13H,3-4,6,8-9H2,1-2H3
InChIKeyNPARIWABOVUUJH-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.16
Rot. Bonds5

About 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol

2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol (PubChem CID 148667532) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
PubChem CID148667532
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
SMILESCCC(SCCO)C1=C(C)CCC=C1
InChIInChI=1S/C12H20OS/c1-3-12(14-9-8-13)11-7-5-4-6-10(11)2/h5,7,12-13H,3-4,6,8-9H2,1-2H3
InChIKeyNPARIWABOVUUJH-UHFFFAOYSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-(2-methylcyclohexa-1,5-dien-1-yl)-3-oxohexanoate
CID 70890296
2-ethoxy-1-methylcyclohexa-1,3-diene
CID 19805352
2-butan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 143473757
2-(difluoromethyl)-1-ethylcyclohexa-1,3-diene
CID 178056899
2-methylcyclohexa-1,5-diene-1-carbonitrile
CID 14111350
1-methyl-2-[(Z)-3-methylbut-1-enyl]cyclohexa-1,3-diene
CID 145498345
5-butan-2-yl-6-methyl-1-[1-(2-methylcyclohexa-1,5-dien-1-yl)ethenyl]cyclohexa-1,3-diene
CID 142515832
ethane;1-methyl-2-propoxycyclohexa-1,3-diene
CID 144678708
N-(2-methylcyclohexa-1,5-dien-1-yl)propan-2-imine
CID 170111088
1,2-di(propan-2-yl)cyclohexa-1,3-diene
CID 22218399
8-(2-methylcyclohexa-1,5-dien-1-yl)sulfanyl-N-oxooctanamide
CID 138723775
1-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 130368204

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol?
The IUPAC name of 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol (CID 148667532) is 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol.
What is the SMILES notation for 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol?
The canonical SMILES for 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol is CCC(SCCO)C1=C(C)CCC=C1.
What is the InChIKey of 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol?
The InChIKey is NPARIWABOVUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-3-12(14-9-8-13)11-7-5-4-6-10(11)2/h5,7,12-13H,3-4,6,8-9H2,1-2H3.
What are the key properties of 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol?
2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol has a molecular weight of 212.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol is sourced from PubChem (CID 148667532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).