3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine

C19H33NS — CID 90967794

IUPAC3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
SMILESCCC(CCN)C1C=CC=C(SCC2CCCCC2)C1C
InChIInChI=1S/C19H33NS/c1-3-17(12-13-20)18-10-7-11-19(15(18)2)21-14-16-8-5-4-6-9-16/h7,10-11,15-18H,3-6,8-9,12-14,20H2,1-2H3
InChIKeyCIZCOLPEWREXIY-UHFFFAOYSA-N
MW307.55 g/mol
LogP5.38
Rot. Bonds7

About 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine

3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine (PubChem CID 90967794) has the molecular formula C19H33NS and a molecular weight of 307.55 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine.

Molecular Properties

Compound Name3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
PubChem CID90967794
Molecular FormulaC19H33NS
Molecular Weight307.55 g/mol
Exact Mass307.23
IUPAC Name3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine
SMILESCCC(CCN)C1C=CC=C(SCC2CCCCC2)C1C
InChIInChI=1S/C19H33NS/c1-3-17(12-13-20)18-10-7-11-19(15(18)2)21-14-16-8-5-4-6-9-16/h7,10-11,15-18H,3-6,8-9,12-14,20H2,1-2H3
InChIKeyCIZCOLPEWREXIY-UHFFFAOYSA-N
XLogP5.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
CID 89263014
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
3-[3-(3-Cyclohexylpropylsulfanyl)cyclohexa-2,4-dien-1-yl]pentan-1-amine
CID 91253982
1-(Cyclohex-2-en-1-yl-cyclohex-3-en-1-yl-cyclohexylmethyl)sulfanylpropan-2-amine
CID 122643695
2-(4-Hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
CID 134316613
(6-Ethyl-4-ethylsulfanylcyclohexa-2,4-dien-1-yl)methanamine
CID 134320290
5-[2-[(E)-2-ethylhex-2-enyl]sulfanylcyclohexa-2,4-dien-1-yl]-4-methylpentan-1-amine
CID 142160705
(3-methyl-5,6,7,8-tetrahydro-2H-thiochromen-5-yl)methanamine
CID 142196107
(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene;ethane;ethene;(3Z,6Z,7Z)-6-ethylidene-3-methyldeca-1,3,7,9-tetraene;4-methylcyclohexan-1-amine
CID 143682673
(4E,6E)-6-(cyclopentylmethylsulfanyl)-4-ethylnona-4,6,8-trien-1-amine
CID 143954790
(4E,6E)-6-(2-ethylbutylsulfanyl)-4-methylnona-4,6,8-trien-1-amine
CID 143954830
5-butan-2-ylcyclohexa-1,3-diene;1-[(4-ethylcyclohexa-1,5-dien-1-yl)methylsulfanyl]-N-propylheptan-3-amine
CID 144115092

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine?
The IUPAC name of 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine (CID 90967794) is 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine.
What is the SMILES notation for 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine?
The canonical SMILES for 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine is CCC(CCN)C1C=CC=C(SCC2CCCCC2)C1C.
What is the InChIKey of 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine?
The InChIKey is CIZCOLPEWREXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NS/c1-3-17(12-13-20)18-10-7-11-19(15(18)2)21-14-16-8-5-4-6-9-16/h7,10-11,15-18H,3-6,8-9,12-14,20H2,1-2H3.
What are the key properties of 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine?
3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine has a molecular weight of 307.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclohexylmethylsulfanyl)-6-methylcyclohexa-2,4-dien-1-yl]pentan-1-amine is sourced from PubChem (CID 90967794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).