4-butylsulfanyl-N-propylpentan-2-amine

C12H27NS — CID 64703228

IUPAC4-butylsulfanyl-N-propylpentan-2-amine
SMILESCCCCSC(C)CC(C)NCCC
InChIInChI=1S/C12H27NS/c1-5-7-9-14-12(4)10-11(3)13-8-6-2/h11-13H,5-10H2,1-4H3
InChIKeyDNNLAUQURGRPCA-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.69
Rot. Bonds9

About 4-butylsulfanyl-N-propylpentan-2-amine

4-butylsulfanyl-N-propylpentan-2-amine (PubChem CID 64703228) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 4-butylsulfanyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name4-butylsulfanyl-N-propylpentan-2-amine
PubChem CID64703228
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name4-butylsulfanyl-N-propylpentan-2-amine
SMILESCCCCSC(C)CC(C)NCCC
InChIInChI=1S/C12H27NS/c1-5-7-9-14-12(4)10-11(3)13-8-6-2/h11-13H,5-10H2,1-4H3
InChIKeyDNNLAUQURGRPCA-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylsulfanyl-N-propylbutan-2-amine
CID 64614458
3-[5-(propylamino)hexylsulfanyl]butan-1-ol
CID 66137562
4,6-dimethyl-N-propyloctan-2-amine
CID 64720545
4-N,4-N-dibutyl-2-N-propylpentane-2,4-diamine
CID 64708204
4-methyl-N-propyldodecan-2-amine
CID 64721884
1-butan-2-ylsulfanylbutane
CID 525455
4,5-dimethyl-N-propylheptan-2-amine
CID 79443938
N-propylnonan-2-amine
CID 43129664
4-(3-methylbutan-2-ylsulfanyl)-N-propylbutan-2-amine
CID 107763350
4,5,5-trimethyl-N-propylhexan-2-amine
CID 64718550
4-(oxan-4-ylsulfanyl)-N-propylpentan-2-amine
CID 64704651
N-ethyl-4-(2-methylpropylsulfanyl)pentan-2-amine
CID 64703230

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-N-propylpentan-2-amine?
The IUPAC name of 4-butylsulfanyl-N-propylpentan-2-amine (CID 64703228) is 4-butylsulfanyl-N-propylpentan-2-amine.
What is the SMILES notation for 4-butylsulfanyl-N-propylpentan-2-amine?
The canonical SMILES for 4-butylsulfanyl-N-propylpentan-2-amine is CCCCSC(C)CC(C)NCCC.
What is the InChIKey of 4-butylsulfanyl-N-propylpentan-2-amine?
The InChIKey is DNNLAUQURGRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-5-7-9-14-12(4)10-11(3)13-8-6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of 4-butylsulfanyl-N-propylpentan-2-amine?
4-butylsulfanyl-N-propylpentan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-N-propylpentan-2-amine is sourced from PubChem (CID 64703228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).