2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine

C10H17NS — CID 142068147

IUPAC2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine
SMILESCC1=CC=C(CSCCN)CC1
InChIInChI=1S/C10H17NS/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2,4H,3,5-8,11H2,1H3
InChIKeyLIMWNCUKUKOAKY-UHFFFAOYSA-N
MW183.32 g/mol
LogP2.34
Rot. Bonds4

About 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine

2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine (PubChem CID 142068147) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine
PubChem CID142068147
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine
SMILESCC1=CC=C(CSCCN)CC1
InChIInChI=1S/C10H17NS/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2,4H,3,5-8,11H2,1H3
InChIKeyLIMWNCUKUKOAKY-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.34
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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Related Compounds

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethanamine
CID 19802882
2-[(E)-3-methylpent-3-en-2-yl]sulfanylethanamine
CID 176430969
2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylethanamine
CID 14537476
2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]sulfanylethanamine
CID 19802880
2-Cyclohexa-1,3-dien-1-ylsulfanylethanamine
CID 20187847
2-[(3,7-Dimethylocta-2,6-dien-1-yl)sulfanyl]ethan-1-amine
CID 54347198
2-(3,7,11-Trimethyldodeca-2,6,10-trienylsulfanyl)ethanamine
CID 54528726
2-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-ylthio)ethylamine
CID 54561366
2-[(4-Methylpent-3-en-1-yl)sulfanyl]ethan-1-amine
CID 58684050
3-(4-Methylpent-3-enylsulfanyl)propan-1-amine
CID 58684137
3-Cyclohex-3-en-1-ylsulfanylpropan-1-amine
CID 58684239
2-Cyclohex-3-en-1-ylsulfanylethanamine
CID 58684471

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine?
The IUPAC name of 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine (CID 142068147) is 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine?
The canonical SMILES for 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine is CC1=CC=C(CSCCN)CC1.
What is the InChIKey of 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine?
The InChIKey is LIMWNCUKUKOAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-9-2-4-10(5-3-9)8-12-7-6-11/h2,4H,3,5-8,11H2,1H3.
What are the key properties of 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine?
2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine has a molecular weight of 183.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]ethanamine is sourced from PubChem (CID 142068147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).