(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol

C17H28OS — CID 71201684

IUPAC(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol
SMILESCCCCSC([C@H](O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C17H28OS/c1-6-7-12-19-16(17(3,4)5)15(18)14-10-8-13(2)9-11-14/h8-11,15-16,18H,6-7,12H2,1-5H3/t15-,16?/m1/s1
InChIKeyYHGGFKAIEZHTSL-AAFJCEBUSA-N
MW280.48 g/mol
LogP4.98
Rot. Bonds6

About (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol

(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol (PubChem CID 71201684) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol
PubChem CID71201684
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol
SMILESCCCCSC([C@H](O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C17H28OS/c1-6-7-12-19-16(17(3,4)5)15(18)14-10-8-13(2)9-11-14/h8-11,15-16,18H,6-7,12H2,1-5H3/t15-,16?/m1/s1
InChIKeyYHGGFKAIEZHTSL-AAFJCEBUSA-N
XLogP4.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol?
The IUPAC name of (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol (CID 71201684) is (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol.
What is the SMILES notation for (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol?
The canonical SMILES for (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol is CCCCSC([C@H](O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol?
The InChIKey is YHGGFKAIEZHTSL-AAFJCEBUSA-N. The full InChI is InChI=1S/C17H28OS/c1-6-7-12-19-16(17(3,4)5)15(18)14-10-8-13(2)9-11-14/h8-11,15-16,18H,6-7,12H2,1-5H3/t15-,16?/m1/s1.
What are the key properties of (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol?
(1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol has a molecular weight of 280.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-butylsulfanyl-3,3-dimethyl-1-(4-methylphenyl)butan-1-ol is sourced from PubChem (CID 71201684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).