1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate

C35H69NS3 — CID 87966798

IUPAC1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate
SMILESCCCCCCCCCCCCCCCC(=S)SC(C)CN(CCCCCCCCCCCC(C)C)C(C)=S
InChIInChI=1S/C35H69NS3/c1-6-7-8-9-10-11-12-13-14-17-20-23-26-29-35(38)39-33(4)31-36(34(5)37)30-27-24-21-18-15-16-19-22-25-28-32(2)3/h32-33H,6-31H2,1-5H3
InChIKeyANOJCZCXNXZAMI-UHFFFAOYSA-N
MW600.15 g/mol
LogP13.12
Rot. Bonds29

About 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate

1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate (PubChem CID 87966798) has the molecular formula C35H69NS3 and a molecular weight of 600.15 g/mol. Its IUPAC name is 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate.

Molecular Properties

Compound Name1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate
PubChem CID87966798
Molecular FormulaC35H69NS3
Molecular Weight600.15 g/mol
Exact Mass599.46
IUPAC Name1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate
SMILESCCCCCCCCCCCCCCCC(=S)SC(C)CN(CCCCCCCCCCCC(C)C)C(C)=S
InChIInChI=1S/C35H69NS3/c1-6-7-8-9-10-11-12-13-14-17-20-23-26-29-35(38)39-33(4)31-36(34(5)37)30-27-24-21-18-15-16-19-22-25-28-32(2)3/h32-33H,6-31H2,1-5H3
InChIKeyANOJCZCXNXZAMI-UHFFFAOYSA-N
XLogP13.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.15
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate?
The IUPAC name of 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate (CID 87966798) is 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate.
What is the SMILES notation for 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate?
The canonical SMILES for 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate is CCCCCCCCCCCCCCCC(=S)SC(C)CN(CCCCCCCCCCCC(C)C)C(C)=S.
What is the InChIKey of 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate?
The InChIKey is ANOJCZCXNXZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NS3/c1-6-7-8-9-10-11-12-13-14-17-20-23-26-29-35(38)39-33(4)31-36(34(5)37)30-27-24-21-18-15-16-19-22-25-28-32(2)3/h32-33H,6-31H2,1-5H3.
What are the key properties of 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate?
1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate has a molecular weight of 600.15 g/mol, XLogP of 13.12, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethanethioyl(12-methyltridecyl)amino]propan-2-yl hexadecanedithioate is sourced from PubChem (CID 87966798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).