2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine

C13H29NS — CID 143432277

IUPAC2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine
SMILESCCCCCC(C)(CN)C(C)CSCC
InChIInChI=1S/C13H29NS/c1-5-7-8-9-13(4,11-14)12(3)10-15-6-2/h12H,5-11,14H2,1-4H3
InChIKeyCFPGKIDOLYMYHR-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.92
Rot. Bonds9

About 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine

2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine (PubChem CID 143432277) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine.

Molecular Properties

Compound Name2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine
PubChem CID143432277
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC Name2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine
SMILESCCCCCC(C)(CN)C(C)CSCC
InChIInChI=1S/C13H29NS/c1-5-7-8-9-13(4,11-14)12(3)10-15-6-2/h12H,5-11,14H2,1-4H3
InChIKeyCFPGKIDOLYMYHR-UHFFFAOYSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine?
The IUPAC name of 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine (CID 143432277) is 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine.
What is the SMILES notation for 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine?
The canonical SMILES for 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine is CCCCCC(C)(CN)C(C)CSCC.
What is the InChIKey of 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine?
The InChIKey is CFPGKIDOLYMYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-5-7-8-9-13(4,11-14)12(3)10-15-6-2/h12H,5-11,14H2,1-4H3.
What are the key properties of 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine?
2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine has a molecular weight of 231.45 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanylpropan-2-yl)-2-methylheptan-1-amine is sourced from PubChem (CID 143432277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).