(3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine

C17H27NS — CID 174307905

IUPAC(3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine
SMILESC=C/C=C(\C=C(\N)CC)C(SC)C1CCCCC1=C
InChIInChI=1S/C17H27NS/c1-5-9-14(12-15(18)6-2)17(19-4)16-11-8-7-10-13(16)3/h5,9,12,16-17H,1,3,6-8,10-11,18H2,2,4H3/b14-9+,15-12+
InChIKeyXRCJHHLXCZEDCJ-WKDANBKTSA-N
MW277.48 g/mol
LogP4.83
Rot. Bonds6

About (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine

(3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine (PubChem CID 174307905) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine
PubChem CID174307905
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name(3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine
SMILESC=C/C=C(\C=C(\N)CC)C(SC)C1CCCCC1=C
InChIInChI=1S/C17H27NS/c1-5-9-14(12-15(18)6-2)17(19-4)16-11-8-7-10-13(16)3/h5,9,12,16-17H,1,3,6-8,10-11,18H2,2,4H3/b14-9+,15-12+
InChIKeyXRCJHHLXCZEDCJ-WKDANBKTSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(2Z,4Z)-5-methyl-6-(1-propylsulfanylpropyl)nona-2,4,8-trien-4-amine
CID 118613545
3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine
CID 129086611
(3E)-4-[2-[(4Z)-4-ethenyl-2-ethylhepta-4,6-dienyl]sulfanylethyl]hexa-1,3,5-trien-3-amine
CID 134388331
(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine;ethane
CID 142584087
(Z)-2-amino-2-(2-heptylcyclohexa-2,4-dien-1-yl)ethenethiol
CID 145662114
1-(2-Butan-2-yl-4-methylcyclohexa-2,4-dien-1-yl)sulfanylethenamine
CID 164136684
3-cyclohexyl-N-ethyl-2-(2-methylprop-2-enyl)thiophen-1-ium-1-amine
CID 177701088
2-but-2-enyl-3-cyclohexyl-N-ethylthiophen-1-ium-1-amine
CID 177726132
3-cyclohexyl-N-ethyl-2-(2-methylbut-2-enyl)thiophen-1-ium-1-amine
CID 177726486
(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine
CID 142584088

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine?
The IUPAC name of (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine (CID 174307905) is (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine.
What is the SMILES notation for (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine?
The canonical SMILES for (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine is C=C/C=C(\C=C(\N)CC)C(SC)C1CCCCC1=C.
What is the InChIKey of (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine?
The InChIKey is XRCJHHLXCZEDCJ-WKDANBKTSA-N. The full InChI is InChI=1S/C17H27NS/c1-5-9-14(12-15(18)6-2)17(19-4)16-11-8-7-10-13(16)3/h5,9,12,16-17H,1,3,6-8,10-11,18H2,2,4H3/b14-9+,15-12+.
What are the key properties of (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine?
(3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine has a molecular weight of 277.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[(2-methylidenecyclohexyl)-methylsulfanylmethyl]octa-3,5,7-trien-3-amine is sourced from PubChem (CID 174307905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).