4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol

C15H24ClNOS — CID 114792920

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(C)(CO)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNOS/c1-12(2)17-15(3,11-18)8-9-19-10-13-4-6-14(16)7-5-13/h4-7,12,17-18H,8-11H2,1-3H3
InChIKeySMXNPNRQGQPDFP-UHFFFAOYSA-N
MW301.88 g/mol
LogP3.71
Rot. Bonds8

About 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol

4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol (PubChem CID 114792920) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
PubChem CID114792920
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(C)(CO)CCSCc1ccc(Cl)cc1
InChIInChI=1S/C15H24ClNOS/c1-12(2)17-15(3,11-18)8-9-19-10-13-4-6-14(16)7-5-13/h4-7,12,17-18H,8-11H2,1-3H3
InChIKeySMXNPNRQGQPDFP-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 53.71
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

5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
4-(4-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64819063
5-(2-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64807414
6-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64821321
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
1-[(4-chlorophenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 114790545
5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 114790479
(2S)-1-[(4-chlorophenyl)methylsulfanyl]propan-2-amine
CID 104971612
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64807198
5-(2-methoxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64820822

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol (CID 114792920) is 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol is CC(C)NC(C)(CO)CCSCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is SMXNPNRQGQPDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-12(2)17-15(3,11-18)8-9-19-10-13-4-6-14(16)7-5-13/h4-7,12,17-18H,8-11H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol?
4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 301.88 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 114792920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).