2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine

C16H35NS — CID 129124810

IUPAC2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine
SMILESCCCCCCC(C)(CC)CCSCCN(C)C
InChIInChI=1S/C16H35NS/c1-6-8-9-10-11-16(3,7-2)12-14-18-15-13-17(4)5/h6-15H2,1-5H3
InChIKeyYFXXNTGUKXLQQM-UHFFFAOYSA-N
MW273.53 g/mol
LogP5.06
Rot. Bonds12

About 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine

2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine (PubChem CID 129124810) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine
PubChem CID129124810
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC Name2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine
SMILESCCCCCCC(C)(CC)CCSCCN(C)C
InChIInChI=1S/C16H35NS/c1-6-8-9-10-11-16(3,7-2)12-14-18-15-13-17(4)5/h6-15H2,1-5H3
InChIKeyYFXXNTGUKXLQQM-UHFFFAOYSA-N
XLogP5.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
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-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine (CID 129124810) is 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine is CCCCCCC(C)(CC)CCSCCN(C)C.
What is the InChIKey of 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine?
The InChIKey is YFXXNTGUKXLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NS/c1-6-8-9-10-11-16(3,7-2)12-14-18-15-13-17(4)5/h6-15H2,1-5H3.
What are the key properties of 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine?
2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine has a molecular weight of 273.53 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 129124810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).