3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol

C15H25NOS — CID 114370194

IUPAC3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol
SMILESCc1ccc(SC(CO)C(N)C(C)(C)C)cc1C
InChIInChI=1S/C15H25NOS/c1-10-6-7-12(8-11(10)2)18-13(9-17)14(16)15(3,4)5/h6-8,13-14,17H,9,16H2,1-5H3
InChIKeyBQHARSYSHWCZGI-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.13
Rot. Bonds4

About 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol

3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol (PubChem CID 114370194) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol
PubChem CID114370194
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol
SMILESCc1ccc(SC(CO)C(N)C(C)(C)C)cc1C
InChIInChI=1S/C15H25NOS/c1-10-6-7-12(8-11(10)2)18-13(9-17)14(16)15(3,4)5/h6-8,13-14,17H,9,16H2,1-5H3
InChIKeyBQHARSYSHWCZGI-UHFFFAOYSA-N
XLogP3.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(3,4-dimethylphenyl)sulfanylethanol
CID 117034622
3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol
CID 114370299
3-amino-2-(1H-imidazol-2-ylsulfanyl)-4,4-dimethylpentan-1-ol
CID 107783953
3-amino-2-(3-methylphenyl)sulfanylbutan-1-ol
CID 64899617
3-amino-2-naphthalen-2-ylsulfanylbutan-1-ol
CID 64898105
3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64805573
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
3-amino-2-(4-tert-butylphenyl)sulfanyl-5-methylhexan-1-ol
CID 114370279
3-amino-4,4-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpentan-1-ol
CID 114370230
3-amino-2-(4-tert-butylphenyl)sulfanyl-4-methoxybutan-1-ol
CID 114370278
3-amino-4-methyl-2-phenylsulfanylpentan-1-ol
CID 114369992
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol (CID 114370194) is 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol is Cc1ccc(SC(CO)C(N)C(C)(C)C)cc1C.
What is the InChIKey of 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol?
The InChIKey is BQHARSYSHWCZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-10-6-7-12(8-11(10)2)18-13(9-17)14(16)15(3,4)5/h6-8,13-14,17H,9,16H2,1-5H3.
What are the key properties of 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol?
3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol has a molecular weight of 267.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114370194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).