[3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol

C21H39NS2 — CID 87414099

IUPAC[3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
SMILESCCCCCC(CCCCC)SCC1=CC(CNC)=CC(CS)C1
InChIInChI=1S/C21H39NS2/c1-4-6-8-10-21(11-9-7-5-2)24-17-20-13-18(15-22-3)12-19(14-20)16-23/h12-13,19,21-23H,4-11,14-17H2,1-3H3
InChIKeyPSZVWDDZBLRXNU-UHFFFAOYSA-N
MW369.68 g/mol
LogP6.27
Rot. Bonds14

About [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol

[3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol (PubChem CID 87414099) has the molecular formula C21H39NS2 and a molecular weight of 369.68 g/mol. Its IUPAC name is [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol.

Molecular Properties

Compound Name[3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
PubChem CID87414099
Molecular FormulaC21H39NS2
Molecular Weight369.68 g/mol
Exact Mass369.25
IUPAC Name[3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol
SMILESCCCCCC(CCCCC)SCC1=CC(CNC)=CC(CS)C1
InChIInChI=1S/C21H39NS2/c1-4-6-8-10-21(11-9-7-5-2)24-17-20-13-18(15-22-3)12-19(14-20)16-23/h12-13,19,21-23H,4-11,14-17H2,1-3H3
InChIKeyPSZVWDDZBLRXNU-UHFFFAOYSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
The IUPAC name of [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol (CID 87414099) is [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol.
What is the SMILES notation for [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
The canonical SMILES for [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol is CCCCCC(CCCCC)SCC1=CC(CNC)=CC(CS)C1.
What is the InChIKey of [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
The InChIKey is PSZVWDDZBLRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NS2/c1-4-6-8-10-21(11-9-7-5-2)24-17-20-13-18(15-22-3)12-19(14-20)16-23/h12-13,19,21-23H,4-11,14-17H2,1-3H3.
What are the key properties of [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol?
[3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol has a molecular weight of 369.68 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)-5-(undecan-6-ylsulfanylmethyl)cyclohexa-2,4-dien-1-yl]methanethiol is sourced from PubChem (CID 87414099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).