2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol

C20H34OS — CID 118052442

IUPAC2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
SMILESCCCCSC(C)(C)C(O)C1C=CC(C2CCCCC2)=CC1
InChIInChI=1S/C20H34OS/c1-4-5-15-22-20(2,3)19(21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h11-13,16,18-19,21H,4-10,14-15H2,1-3H3
InChIKeyAFTPOOZFONHZPC-UHFFFAOYSA-N
MW322.56 g/mol
LogP5.74
Rot. Bonds7

About 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol

2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol (PubChem CID 118052442) has the molecular formula C20H34OS and a molecular weight of 322.56 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
PubChem CID118052442
Molecular FormulaC20H34OS
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol
SMILESCCCCSC(C)(C)C(O)C1C=CC(C2CCCCC2)=CC1
InChIInChI=1S/C20H34OS/c1-4-5-15-22-20(2,3)19(21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h11-13,16,18-19,21H,4-10,14-15H2,1-3H3
InChIKeyAFTPOOZFONHZPC-UHFFFAOYSA-N
XLogP5.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol (CID 118052442) is 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol is CCCCSC(C)(C)C(O)C1C=CC(C2CCCCC2)=CC1.
What is the InChIKey of 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol?
The InChIKey is AFTPOOZFONHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OS/c1-4-5-15-22-20(2,3)19(21)18-13-11-17(12-14-18)16-9-7-6-8-10-16/h11-13,16,18-19,21H,4-10,14-15H2,1-3H3.
What are the key properties of 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol?
2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol has a molecular weight of 322.56 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(4-cyclohexylcyclohexa-2,4-dien-1-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 118052442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).