3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol

C15H25NOS — CID 114370095

IUPAC3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol
SMILESCc1ccc(SC(CO)C(N)CC(C)C)c(C)c1
InChIInChI=1S/C15H25NOS/c1-10(2)7-13(16)15(9-17)18-14-6-5-11(3)8-12(14)4/h5-6,8,10,13,15,17H,7,9,16H2,1-4H3
InChIKeyQDMBGNVYAQGLDS-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.13
Rot. Bonds6

About 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol

3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol (PubChem CID 114370095) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol.

Molecular Properties

Compound Name3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol
PubChem CID114370095
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol
SMILESCc1ccc(SC(CO)C(N)CC(C)C)c(C)c1
InChIInChI=1S/C15H25NOS/c1-10(2)7-13(16)15(9-17)18-14-6-5-11(3)8-12(14)4/h5-6,8,10,13,15,17H,7,9,16H2,1-4H3
InChIKeyQDMBGNVYAQGLDS-UHFFFAOYSA-N
XLogP3.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
2,3-diamino-3-(2,4-dimethylphenyl)propan-1-ol
CID 116942340
(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
3-amino-2-(3-methylphenyl)sulfanylbutan-1-ol
CID 64899617
3-amino-4-(2,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64900528
1-hydroxysulfanyl-2,4-dimethylbenzene
CID 117033827
ethyl 2-(2,4-dimethylphenyl)sulfanylbutanoate
CID 60730907
(2S)-N-carbamoyl-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616394
[4-(2,4-dimethylphenyl)sulfanyl-3-methylphenyl]methanol
CID 63813831
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
CID 64620510
3-(2,4-dimethylphenyl)sulfanyl-2-(methylamino)propan-1-ol
CID 64807421

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol?
The IUPAC name of 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol (CID 114370095) is 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol.
What is the SMILES notation for 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol?
The canonical SMILES for 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol is Cc1ccc(SC(CO)C(N)CC(C)C)c(C)c1.
What is the InChIKey of 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol?
The InChIKey is QDMBGNVYAQGLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-10(2)7-13(16)15(9-17)18-14-6-5-11(3)8-12(14)4/h5-6,8,10,13,15,17H,7,9,16H2,1-4H3.
What are the key properties of 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol?
3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol has a molecular weight of 267.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,4-dimethylphenyl)sulfanyl-5-methylhexan-1-ol is sourced from PubChem (CID 114370095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).