2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol

C22H47NS — CID 139337957

IUPAC2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol
SMILESCCCCCCCCCCCCC[C@H](C)CCCCN(C)CCS
InChIInChI=1S/C22H47NS/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-16-19-23(3)20-21-24/h22,24H,4-21H2,1-3H3/t22-/m0/s1
InChIKeyQTGHIVUASHQZNV-QFIPXVFZSA-N
MW357.69 g/mol
LogP7.36
Rot. Bonds19

About 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol

2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol (PubChem CID 139337957) has the molecular formula C22H47NS and a molecular weight of 357.69 g/mol. Its IUPAC name is 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol
PubChem CID139337957
Molecular FormulaC22H47NS
Molecular Weight357.69 g/mol
Exact Mass357.34
IUPAC Name2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol
SMILESCCCCCCCCCCCCC[C@H](C)CCCCN(C)CCS
InChIInChI=1S/C22H47NS/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-16-19-23(3)20-21-24/h22,24H,4-21H2,1-3H3/t22-/m0/s1
InChIKeyQTGHIVUASHQZNV-QFIPXVFZSA-N
XLogP7.36
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.69
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol?
The IUPAC name of 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol (CID 139337957) is 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol.
What is the SMILES notation for 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol?
The canonical SMILES for 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol is CCCCCCCCCCCCC[C@H](C)CCCCN(C)CCS.
What is the InChIKey of 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol?
The InChIKey is QTGHIVUASHQZNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H47NS/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(2)18-15-16-19-23(3)20-21-24/h22,24H,4-21H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol?
2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol has a molecular weight of 357.69 g/mol, XLogP of 7.36, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5S)-5-methyloctadecyl]amino]ethanethiol is sourced from PubChem (CID 139337957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).