1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine

C12H25NS — CID 66038999

IUPAC1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine
SMILESC=C(CC)CC(CSCC)NCCC
InChIInChI=1S/C12H25NS/c1-5-8-13-12(10-14-7-3)9-11(4)6-2/h12-13H,4-10H2,1-3H3
InChIKeyQJAZSSSNACCMSG-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds9

About 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine

1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine (PubChem CID 66038999) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine
PubChem CID66038999
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine
SMILESC=C(CC)CC(CSCC)NCCC
InChIInChI=1S/C12H25NS/c1-5-8-13-12(10-14-7-3)9-11(4)6-2/h12-13H,4-10H2,1-3H3
InChIKeyQJAZSSSNACCMSG-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine?
The IUPAC name of 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine (CID 66038999) is 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine is C=C(CC)CC(CSCC)NCCC.
What is the InChIKey of 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine?
The InChIKey is QJAZSSSNACCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-5-8-13-12(10-14-7-3)9-11(4)6-2/h12-13H,4-10H2,1-3H3.
What are the key properties of 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine?
1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine has a molecular weight of 215.41 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-methylidene-N-propylhexan-2-amine is sourced from PubChem (CID 66038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).