2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol

C13H21NOS — CID 64806442

IUPAC2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
SMILESCc1cccc(SCCCC(C)(N)CO)c1
InChIInChI=1S/C13H21NOS/c1-11-5-3-6-12(9-11)16-8-4-7-13(2,14)10-15/h3,5-6,9,15H,4,7-8,10,14H2,1-2H3
InChIKeyBCFNCMUOVLBDLD-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.58
Rot. Bonds6

About 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol

2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol (PubChem CID 64806442) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
PubChem CID64806442
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
SMILESCc1cccc(SCCCC(C)(N)CO)c1
InChIInChI=1S/C13H21NOS/c1-11-5-3-6-12(9-11)16-8-4-7-13(2,14)10-15/h3,5-6,9,15H,4,7-8,10,14H2,1-2H3
InChIKeyBCFNCMUOVLBDLD-UHFFFAOYSA-N
XLogP2.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
CID 64808531
9-(3-methylphenyl)sulfanylnonane-1-thiol
CID 105344760
2-amino-4-(3,4-difluorophenyl)sulfanyl-2-methylbutan-1-ol
CID 64821944
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpentan-1-ol
CID 64808173
2-amino-6-(4-bromophenyl)sulfanyl-2-methylhexan-1-ol
CID 64818594
2-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-methylpentan-1-ol
CID 102926705
2-amino-5-(2-bromophenyl)sulfanyl-2-methylpentan-1-ol
CID 64819483
1-(5-chloropentylsulfanyl)-3-methylbenzene
CID 63498946
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-amino-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64819222
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
2-amino-3-(3-methylphenyl)sulfanyl-2-phenylpropan-1-ol
CID 64806241

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol?
The IUPAC name of 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol (CID 64806442) is 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol?
The canonical SMILES for 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol is Cc1cccc(SCCCC(C)(N)CO)c1.
What is the InChIKey of 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol?
The InChIKey is BCFNCMUOVLBDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11-5-3-6-12(9-11)16-8-4-7-13(2,14)10-15/h3,5-6,9,15H,4,7-8,10,14H2,1-2H3.
What are the key properties of 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol?
2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol is sourced from PubChem (CID 64806442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).