N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine

C12H23NS — CID 62720497

IUPACN-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine
SMILESC=CCNCCSC1CCCC(C)C1
InChIInChI=1S/C12H23NS/c1-3-7-13-8-9-14-12-6-4-5-11(2)10-12/h3,11-13H,1,4-10H2,2H3
InChIKeyNBHNPSQUKAVHBD-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.07
Rot. Bonds6

About N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine

N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine (PubChem CID 62720497) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine
PubChem CID62720497
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine
SMILESC=CCNCCSC1CCCC(C)C1
InChIInChI=1S/C12H23NS/c1-3-7-13-8-9-14-12-6-4-5-11(2)10-12/h3,11-13H,1,4-10H2,2H3
InChIKeyNBHNPSQUKAVHBD-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.07
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'}

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Related Compounds

N-methyl-3-(3-methylcyclohexyl)sulfanylpropan-1-amine
CID 62720477
4-(3-methylcyclohexyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62723006
N-benzyl-2-(3-methylcyclohexyl)sulfanylethanamine
CID 62720496
N-(2-methoxyethyl)-4-(3-methylcyclohexyl)sulfanylbutan-1-amine
CID 55111698
1-[(E)-3-chloroprop-2-enyl]sulfanyl-3-methylcyclohexane
CID 131233090
1-methyl-3-(2,2,2-trifluoroethylsulfanyl)cyclohexane
CID 130891059
5-(3-methylcyclohexyl)sulfanylpentan-1-amine
CID 62721729
2-methyl-5-(3-methylcyclohexyl)sulfanyl-2-(propylamino)pentanenitrile
CID 55111275
3-(3-methylcyclohexyl)sulfanylpropanamide
CID 62721555
2-methyl-6-(3-methylcyclohexyl)sulfanyl-2-(propylamino)hexan-1-ol
CID 64807359
1-(3,3-diethoxypropylsulfanyl)-3-methylcyclohexane
CID 63629815
N'-hydroxy-3-(3-methylcyclohexyl)sulfanylpropanimidamide
CID 76948517

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine (CID 62720497) is N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine is C=CCNCCSC1CCCC(C)C1.
What is the InChIKey of N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine?
The InChIKey is NBHNPSQUKAVHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-3-7-13-8-9-14-12-6-4-5-11(2)10-12/h3,11-13H,1,4-10H2,2H3.
What are the key properties of N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine?
N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine has a molecular weight of 213.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylcyclohexyl)sulfanylethyl]prop-2-en-1-amine is sourced from PubChem (CID 62720497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).