N-pentylsulfanyl-N-propylbutan-1-amine

C12H27NS — CID 142120491

IUPACN-pentylsulfanyl-N-propylbutan-1-amine
SMILESCCCCCSN(CCC)CCCC
InChIInChI=1S/C12H27NS/c1-4-7-9-12-14-13(10-6-3)11-8-5-2/h4-12H2,1-3H3
InChIKeyPGOBHNWJJPBKKX-UHFFFAOYSA-N
MW217.42 g/mol
LogP4.34
Rot. Bonds10

About N-pentylsulfanyl-N-propylbutan-1-amine

N-pentylsulfanyl-N-propylbutan-1-amine (PubChem CID 142120491) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N-pentylsulfanyl-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-pentylsulfanyl-N-propylbutan-1-amine
PubChem CID142120491
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC NameN-pentylsulfanyl-N-propylbutan-1-amine
SMILESCCCCCSN(CCC)CCCC
InChIInChI=1S/C12H27NS/c1-4-7-9-12-14-13(10-6-3)11-8-5-2/h4-12H2,1-3H3
InChIKeyPGOBHNWJJPBKKX-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pentylsulfanyl-N-propylbutan-1-amine?
The IUPAC name of N-pentylsulfanyl-N-propylbutan-1-amine (CID 142120491) is N-pentylsulfanyl-N-propylbutan-1-amine.
What is the SMILES notation for N-pentylsulfanyl-N-propylbutan-1-amine?
The canonical SMILES for N-pentylsulfanyl-N-propylbutan-1-amine is CCCCCSN(CCC)CCCC.
What is the InChIKey of N-pentylsulfanyl-N-propylbutan-1-amine?
The InChIKey is PGOBHNWJJPBKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-4-7-9-12-14-13(10-6-3)11-8-5-2/h4-12H2,1-3H3.
What are the key properties of N-pentylsulfanyl-N-propylbutan-1-amine?
N-pentylsulfanyl-N-propylbutan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentylsulfanyl-N-propylbutan-1-amine is sourced from PubChem (CID 142120491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).