N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine

C16H35NS — CID 123724327

IUPACN-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine
SMILESCCCCN(CCC)C(CC(C)CCC)SCC
InChIInChI=1S/C16H35NS/c1-6-10-13-17(12-8-3)16(18-9-4)14-15(5)11-7-2/h15-16H,6-14H2,1-5H3
InChIKeyKHRHGRGRMZETTR-UHFFFAOYSA-N
MW273.53 g/mol
LogP5.40
Rot. Bonds12

About N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine

N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine (PubChem CID 123724327) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine.

Molecular Properties

Compound NameN-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine
PubChem CID123724327
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC NameN-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine
SMILESCCCCN(CCC)C(CC(C)CCC)SCC
InChIInChI=1S/C16H35NS/c1-6-10-13-17(12-8-3)16(18-9-4)14-15(5)11-7-2/h15-16H,6-14H2,1-5H3
InChIKeyKHRHGRGRMZETTR-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N,2-trimethyl-1-methylsulfanylhexan-1-amine
CID 123172580
N-methyl-N-[1-[4-methyl-4-(2-methylpropyl)octyl]sulfanylpropyl]butan-1-amine
CID 123345204
N-butyl-N-ethyl-3,3,4,5-tetramethyl-7-methylsulfanylheptan-1-amine
CID 123828036
1-(2-Ethyl-5-methylsulfanylpentyl)azonane
CID 134341886
(3R)-N-methyl-3-(3-methylhexan-3-ylsulfanyl)-N-(2-methylpropyl)butan-1-amine
CID 134570467
N-[[[bis(2-ethylhexyl)amino]-[bis(2-ethylhexyl)-lambda4-sulfanylidene]methyl]sulfanyl-[bis(2-ethylhexyl)-lambda4-sulfanylidene]methyl]-2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 140476244
N-(2-dodecylsulfanylethyl)-N,2,3-trimethylpentan-1-amine;tetrabutyl-lambda4-sulfane
CID 144729593
3-(Tert-butylsulfanylmethyl)-4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium;ethane
CID 145571079
4,4-Bis(2-ethylhexyl)thiomorpholin-4-ium
CID 149862982
N-[2-(3,7-dimethyloctylsulfanyl)ethyl]-N-propylpropan-1-amine
CID 155023428
N-(2,2-dimethylpropyl)-N,3,3,4,4,5-hexamethyl-5-propan-2-ylsulfanylhexan-1-amine
CID 156051817
2,4-dimethylhexane;N-ethyl-N-methylpropan-1-amine;methane;2-methylbutane;N-methyl-N-propylpropan-1-amine;propane;1-propylsulfanylpropane
CID 158099101

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine?
The IUPAC name of N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine (CID 123724327) is N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine.
What is the SMILES notation for N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine?
The canonical SMILES for N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine is CCCCN(CCC)C(CC(C)CCC)SCC.
What is the InChIKey of N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine?
The InChIKey is KHRHGRGRMZETTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NS/c1-6-10-13-17(12-8-3)16(18-9-4)14-15(5)11-7-2/h15-16H,6-14H2,1-5H3.
What are the key properties of N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine?
N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine has a molecular weight of 273.53 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-ethylsulfanyl-3-methyl-N-propylhexan-1-amine is sourced from PubChem (CID 123724327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).