N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine

C15H31NS2 — CID 134313945

IUPACN-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine
SMILESC=C(CCCCC[S@](C)=S)NCCCCC(C)C
InChIInChI=1S/C15H31NS2/c1-14(2)10-7-8-12-16-15(3)11-6-5-9-13-18(4)17/h14,16H,3,5-13H2,1-2,4H3/t18-/m0/s1
InChIKeyOGZJKWYUDXARFC-SFHVURJKSA-N
MW289.55 g/mol
LogP4.19
Rot. Bonds12

About N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine

N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine (PubChem CID 134313945) has the molecular formula C15H31NS2 and a molecular weight of 289.55 g/mol. Its IUPAC name is N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine.

Molecular Properties

Compound NameN-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine
PubChem CID134313945
Molecular FormulaC15H31NS2
Molecular Weight289.55 g/mol
Exact Mass289.19
IUPAC NameN-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine
SMILESC=C(CCCCC[S@](C)=S)NCCCCC(C)C
InChIInChI=1S/C15H31NS2/c1-14(2)10-7-8-12-16-15(3)11-6-5-9-13-18(4)17/h14,16H,3,5-13H2,1-2,4H3/t18-/m0/s1
InChIKeyOGZJKWYUDXARFC-SFHVURJKSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.55
LogP ≤ 54.19
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 N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine?
The IUPAC name of N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine (CID 134313945) is N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine.
What is the SMILES notation for N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine?
The canonical SMILES for N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine is C=C(CCCCC[S@](C)=S)NCCCCC(C)C.
What is the InChIKey of N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine?
The InChIKey is OGZJKWYUDXARFC-SFHVURJKSA-N. The full InChI is InChI=1S/C15H31NS2/c1-14(2)10-7-8-12-16-15(3)11-6-5-9-13-18(4)17/h14,16H,3,5-13H2,1-2,4H3/t18-/m0/s1.
What are the key properties of N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine?
N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine has a molecular weight of 289.55 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexyl)-7-methylsulfinothioylhept-1-en-2-amine is sourced from PubChem (CID 134313945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).