ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine

C13H31NS — CID 142120867

IUPACethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine
SMILESCC.CCCCN(CCC)SCC(C)C
InChIInChI=1S/C11H25NS.C2H6/c1-5-7-9-12(8-6-2)13-10-11(3)4;1-2/h11H,5-10H2,1-4H3;1-2H3
InChIKeyDWADFAZXGILRQG-UHFFFAOYSA-N
MW233.46 g/mol
LogP4.83
Rot. Bonds8

About ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine

ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine (PubChem CID 142120867) has the molecular formula C13H31NS and a molecular weight of 233.46 g/mol. Its IUPAC name is ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Nameethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine
PubChem CID142120867
Molecular FormulaC13H31NS
Molecular Weight233.46 g/mol
Exact Mass233.22
IUPAC Nameethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine
SMILESCC.CCCCN(CCC)SCC(C)C
InChIInChI=1S/C11H25NS.C2H6/c1-5-7-9-12(8-6-2)13-10-11(3)4;1-2/h11H,5-10H2,1-4H3;1-2H3
InChIKeyDWADFAZXGILRQG-UHFFFAOYSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanethiol, 2-(diisobutylamino)-
CID 79924
1-Propanesulfenamide, N,N-dipropyl-
CID 3030905
N-butyl-N-tert-butylsulfanylbutan-1-amine
CID 3028251
N,N-Dibutylhexanesulfenamide
CID 3028574
N-butylsulfanyl-N-ethylethanamine
CID 13152232
2-Methyl-N-(2-methylpropyl)-N-(propylsulfanyl)propan-1-amine
CID 13142421
N,N-Dibutylpropanesulfenamide
CID 3030904
N-ethylsulfanyl-N-propylpropan-1-amine
CID 14693713
N-ethyl-N-propylsulfanylpropan-1-amine
CID 19873162
N-butyl-N-methylsulfanylbutan-1-amine
CID 21163221
N-butyl-N-butylsulfanylbutan-1-amine
CID 22117134
4-(Dibutylamino)-3-methylbutane-1-thiol
CID 23362343

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine?
The IUPAC name of ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine (CID 142120867) is ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine.
What is the SMILES notation for ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine?
The canonical SMILES for ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine is CC.CCCCN(CCC)SCC(C)C.
What is the InChIKey of ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine?
The InChIKey is DWADFAZXGILRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NS.C2H6/c1-5-7-9-12(8-6-2)13-10-11(3)4;1-2/h11H,5-10H2,1-4H3;1-2H3.
What are the key properties of ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine?
ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine has a molecular weight of 233.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methylpropylsulfanyl)-N-propylbutan-1-amine is sourced from PubChem (CID 142120867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).