3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine

C12H27NS — CID 66224282

IUPAC3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine
SMILESCCCCC(CC)CSCC(C)CN
InChIInChI=1S/C12H27NS/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-10,13H2,1-3H3
InChIKeyYQUAJQKOQOMFKY-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.53
Rot. Bonds9

About 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine

3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine (PubChem CID 66224282) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine
PubChem CID66224282
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC Name3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine
SMILESCCCCC(CC)CSCC(C)CN
InChIInChI=1S/C12H27NS/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-10,13H2,1-3H3
InChIKeyYQUAJQKOQOMFKY-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[[(2R)-2-ethylhexyl]sulfanylmethyl]heptane
CID 92525109
3-(2-ethylhexylsulfanyl)propan-1-amine
CID 66218302
3-(butylsulfanylmethyl)heptane
CID 54216540
(2S)-2-ethylhexan-1-amine
CID 6999997
2-methyl-3-octylsulfanylpropan-1-amine
CID 66225609
2-ethylhexan-1-amine;hydrate
CID 173045208
2-ethylhexan-1-amine;dihydrochloride
CID 142641821
4-ethyl-2-methyloctadecan-1-amine
CID 139984402
6-ethyl-2-methyloctan-1-amine
CID 169188535
2-ethyl-4-methyloctan-1-amine
CID 21358746
2-methyl-3-(2-methylpropylsulfanyl)propan-1-amine
CID 43529814
2-butylhexan-1-amine
CID 54041151

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine?
The IUPAC name of 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine (CID 66224282) is 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine is CCCCC(CC)CSCC(C)CN.
What is the InChIKey of 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine?
The InChIKey is YQUAJQKOQOMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-10,13H2,1-3H3.
What are the key properties of 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine?
3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylsulfanyl)-2-methylpropan-1-amine is sourced from PubChem (CID 66224282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).