2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine

C16H35NS — CID 155140542

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

About 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine

2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine (PubChem CID 155140542) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine
PubChem CID155140542
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC Name2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine
SMILESCCCCC(C)(CCCC)CCSCCN(C)C
InChIInChI=1S/C16H35NS/c1-6-8-10-16(3,11-9-7-2)12-14-18-15-13-17(4)5/h6-15H2,1-5H3
InChIKeyDXGDAKUQJZPSCK-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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Related Compounds

2-dodecylsulfanyl-N,N-dimethylethanamine
CID 12056810
N,N-dimethyl-2-tetradecylsulfanylethanamine
CID 121392154
N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
CID 123345204
2-(3-butyl-3-methyldecyl)sulfanyl-N,N-dimethylethanamine
CID 129121245
2-(3-ethyl-3-methylnonyl)sulfanyl-N,N-dimethylethanamine
CID 129124810
N,N-diethyl-2-(2-hexyl-2-methylnonyl)sulfanylethanamine
CID 134332053
2-hexadecylsulfanyl-N,N-dimethylethanamine
CID 134496553
4,4-Dimethyloctane;ethane;4-methylthiomorpholine
CID 144947041
N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine
CID 155023428
2-(3,3-dimethylpentylsulfanyl)-N,N-dimethylethanamine
CID 155140813
N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine
CID 163268457
2-[7-[2-(dimethylamino)ethylsulfanyl]-4,8-dimethylnonan-3-yl]sulfanyl-N,N-dimethylethanamine
CID 167035324

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine (CID 155140542) is 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine is CCCCC(C)(CCCC)CCSCCN(C)C.
What is the InChIKey of 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine?
The InChIKey is DXGDAKUQJZPSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NS/c1-6-8-10-16(3,11-9-7-2)12-14-18-15-13-17(4)5/h6-15H2,1-5H3.
What are the key properties of 2-(3-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine?
2-(3-butyl-3-methylheptyl)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-butyl-3-methylheptyl)sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 155140542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).