6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine

C13H23NS — CID 115891537

IUPAC6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine
SMILESC#CCSCCNC(C)CCC=C(C)C
InChIInChI=1S/C13H23NS/c1-5-10-15-11-9-14-13(4)8-6-7-12(2)3/h1,7,13-14H,6,8-11H2,2-4H3
InChIKeyVZCBKRHFWOFBAO-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.08
Rot. Bonds8

About 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine

6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine (PubChem CID 115891537) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine.

Molecular Properties

Compound Name6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine
PubChem CID115891537
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine
SMILESC#CCSCCNC(C)CCC=C(C)C
InChIInChI=1S/C13H23NS/c1-5-10-15-11-9-14-13(4)8-6-7-12(2)3/h1,7,13-14H,6,8-11H2,2-4H3
InChIKeyVZCBKRHFWOFBAO-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 115891473
2-N-(2-prop-2-ynylsulfanylethyl)propane-1,2-diamine
CID 106426592
(2R)-N-butyl-6-methylhept-5-en-2-amine
CID 121451100
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
(2R)-1-(6-methylhept-5-en-2-ylamino)propan-2-ol
CID 103906843
3-methyl-N-(2-prop-2-ynylsulfanylethyl)pentan-2-amine
CID 103902534
methyl 2-(2-prop-2-ynylsulfanylethylamino)propanoate
CID 106426518
1-piperidin-2-yl-N-(2-prop-2-ynylsulfanylethyl)propan-2-amine
CID 106426416
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
N-ethyl-2-(2-prop-2-ynylsulfanylethylamino)propanamide
CID 106428869
6-methyl-N-(2-thiophen-3-ylethyl)hept-5-en-2-amine
CID 115708370

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine?
The IUPAC name of 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine (CID 115891537) is 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine.
What is the SMILES notation for 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine?
The canonical SMILES for 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine is C#CCSCCNC(C)CCC=C(C)C.
What is the InChIKey of 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine?
The InChIKey is VZCBKRHFWOFBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-5-10-15-11-9-14-13(4)8-6-7-12(2)3/h1,7,13-14H,6,8-11H2,2-4H3.
What are the key properties of 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine?
6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine has a molecular weight of 225.40 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(2-prop-2-ynylsulfanylethyl)hept-5-en-2-amine is sourced from PubChem (CID 115891537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).