4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol

C13H27NOS — CID 64806557

IUPAC4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCSCC1CCCC1
InChIInChI=1S/C13H27NOS/c1-2-8-14-13(10-15)7-9-16-11-12-5-3-4-6-12/h12-15H,2-11H2,1H3
InChIKeyGZPWAMXRLMQHGM-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds9

About 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol

4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol (PubChem CID 64806557) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol
PubChem CID64806557
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol
SMILESCCCNC(CO)CCSCC1CCCC1
InChIInChI=1S/C13H27NOS/c1-2-8-14-13(10-15)7-9-16-11-12-5-3-4-6-12/h12-15H,2-11H2,1H3
InChIKeyGZPWAMXRLMQHGM-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol (CID 64806557) is 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol is CCCNC(CO)CCSCC1CCCC1.
What is the InChIKey of 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol?
The InChIKey is GZPWAMXRLMQHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-2-8-14-13(10-15)7-9-16-11-12-5-3-4-6-12/h12-15H,2-11H2,1H3.
What are the key properties of 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol?
4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfanyl)-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64806557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).