2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol

C16H27NOS — CID 64805318

IUPAC2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
SMILESCc1ccc(SCCCC(C)(CO)NC(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-13(2)17-16(4,12-18)10-5-11-19-15-8-6-14(3)7-9-15/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyLXVUNGCDZBCNOS-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.62
Rot. Bonds8

About 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol

2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol (PubChem CID 64805318) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
PubChem CID64805318
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
SMILESCc1ccc(SCCCC(C)(CO)NC(C)C)cc1
InChIInChI=1S/C16H27NOS/c1-13(2)17-16(4,12-18)10-5-11-19-15-8-6-14(3)7-9-15/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyLXVUNGCDZBCNOS-UHFFFAOYSA-N
XLogP3.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.62
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

6-(4-fluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807219
5-(2-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64807414
2-methyl-2-(propan-2-ylamino)-5-thiophen-2-ylsulfanylpentan-1-ol
CID 64820619
5-(N,4-dimethylanilino)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64790514
6-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64821321
6-(2,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64804740
5-(2-methoxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64820822
2-methyl-2-(propan-2-ylamino)-5-(4-propan-2-ylphenoxy)pentan-1-ol
CID 64805149
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 64808384
2-methyl-2-(propan-2-ylamino)-5-(2,3,6-trimethylphenoxy)pentan-1-ol
CID 64805620
5-(4-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64821527
2-methyl-3-(4-methylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64805055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
The IUPAC name of 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol (CID 64805318) is 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol is Cc1ccc(SCCCC(C)(CO)NC(C)C)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
The InChIKey is LXVUNGCDZBCNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-13(2)17-16(4,12-18)10-5-11-19-15-8-6-14(3)7-9-15/h6-9,13,17-18H,5,10-12H2,1-4H3.
What are the key properties of 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol?
2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol has a molecular weight of 281.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol is sourced from PubChem (CID 64805318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).