2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine

C14H23NS — CID 146351735

IUPAC2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine
SMILESCCC1C=C(C)C=C/C1=C/CSCCNC
InChIInChI=1S/C14H23NS/c1-4-13-11-12(2)5-6-14(13)7-9-16-10-8-15-3/h5-7,11,13,15H,4,8-10H2,1-3H3/b14-7-
InChIKeyXQHUOBMDTXJMEH-AUWJEWJLSA-N
MW237.41 g/mol
LogP3.41
Rot. Bonds6

About 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine

2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine (PubChem CID 146351735) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine.

Molecular Properties

Compound Name2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine
PubChem CID146351735
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine
SMILESCCC1C=C(C)C=C/C1=C/CSCCNC
InChIInChI=1S/C14H23NS/c1-4-13-11-12(2)5-6-14(13)7-9-16-10-8-15-3/h5-7,11,13,15H,4,8-10H2,1-3H3/b14-7-
InChIKeyXQHUOBMDTXJMEH-AUWJEWJLSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine?
The IUPAC name of 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine (CID 146351735) is 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine.
What is the SMILES notation for 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine?
The canonical SMILES for 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine is CCC1C=C(C)C=C/C1=C/CSCCNC.
What is the InChIKey of 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine?
The InChIKey is XQHUOBMDTXJMEH-AUWJEWJLSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-13-11-12(2)5-6-14(13)7-9-16-10-8-15-3/h5-7,11,13,15H,4,8-10H2,1-3H3/b14-7-.
What are the key properties of 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine?
2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine has a molecular weight of 237.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(6-ethyl-4-methylcyclohexa-2,4-dien-1-ylidene)ethyl]sulfanyl-N-methylethanamine is sourced from PubChem (CID 146351735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).