N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine

C13H27NS — CID 130378802

IUPACN-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine
SMILESC/C=C(/SCC(CCCC)NC)C(C)C
InChIInChI=1S/C13H27NS/c1-6-8-9-12(14-5)10-15-13(7-2)11(3)4/h7,11-12,14H,6,8-10H2,1-5H3/b13-7+
InChIKeyVGSKWNPXSKNROT-NTUHNPAUSA-N
MW229.43 g/mol
LogP4.06
Rot. Bonds8

About N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine

N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine (PubChem CID 130378802) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine
PubChem CID130378802
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine
SMILESC/C=C(/SCC(CCCC)NC)C(C)C
InChIInChI=1S/C13H27NS/c1-6-8-9-12(14-5)10-15-13(7-2)11(3)4/h7,11-12,14H,6,8-10H2,1-5H3/b13-7+
InChIKeyVGSKWNPXSKNROT-NTUHNPAUSA-N
XLogP4.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine?
The IUPAC name of N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine (CID 130378802) is N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine.
What is the SMILES notation for N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine?
The canonical SMILES for N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine is C/C=C(/SCC(CCCC)NC)C(C)C.
What is the InChIKey of N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine?
The InChIKey is VGSKWNPXSKNROT-NTUHNPAUSA-N. The full InChI is InChI=1S/C13H27NS/c1-6-8-9-12(14-5)10-15-13(7-2)11(3)4/h7,11-12,14H,6,8-10H2,1-5H3/b13-7+.
What are the key properties of N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine?
N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine has a molecular weight of 229.43 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine is sourced from PubChem (CID 130378802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).