9-ethyl-N,N-bis(sulfanyl)tridecanethioamide

C15H31NS3 — CID 175163946

IUPAC9-ethyl-N,N-bis(sulfanyl)tridecanethioamide
SMILESCCCCC(CC)CCCCCCCC(=S)N(S)S
InChIInChI=1S/C15H31NS3/c1-3-5-11-14(4-2)12-9-7-6-8-10-13-15(17)16(18)19/h14,18-19H,3-13H2,1-2H3
InChIKeyJQAUZYGDLHZXJU-UHFFFAOYSA-N
MW321.62 g/mol
LogP6.25
Rot. Bonds12

About 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide

9-ethyl-N,N-bis(sulfanyl)tridecanethioamide (PubChem CID 175163946) has the molecular formula C15H31NS3 and a molecular weight of 321.62 g/mol. Its IUPAC name is 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide.

Molecular Properties

Compound Name9-ethyl-N,N-bis(sulfanyl)tridecanethioamide
PubChem CID175163946
Molecular FormulaC15H31NS3
Molecular Weight321.62 g/mol
Exact Mass321.16
IUPAC Name9-ethyl-N,N-bis(sulfanyl)tridecanethioamide
SMILESCCCCC(CC)CCCCCCCC(=S)N(S)S
InChIInChI=1S/C15H31NS3/c1-3-5-11-14(4-2)12-9-7-6-8-10-13-15(17)16(18)19/h14,18-19H,3-13H2,1-2H3
InChIKeyJQAUZYGDLHZXJU-UHFFFAOYSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.62
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-ethyl-11-methylideneoctacosane
CID 142291477
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
7-ethyltridecane;methane
CID 158982306
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
5-ethyl-2-methylnon-1-ene
CID 23205953
4-ethylhexadecane
CID 528433
4-ethylnonadecane
CID 22223766
8-ethyl-2-methylidenehenicosanoic acid
CID 23001942

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide?
The IUPAC name of 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide (CID 175163946) is 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide.
What is the SMILES notation for 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide?
The canonical SMILES for 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide is CCCCC(CC)CCCCCCCC(=S)N(S)S.
What is the InChIKey of 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide?
The InChIKey is JQAUZYGDLHZXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS3/c1-3-5-11-14(4-2)12-9-7-6-8-10-13-15(17)16(18)19/h14,18-19H,3-13H2,1-2H3.
What are the key properties of 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide?
9-ethyl-N,N-bis(sulfanyl)tridecanethioamide has a molecular weight of 321.62 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N,N-bis(sulfanyl)tridecanethioamide is sourced from PubChem (CID 175163946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).