3-(2-ethylcyclohexyl)sulfanylbutan-1-amine

C12H25NS — CID 66231198

IUPAC3-(2-ethylcyclohexyl)sulfanylbutan-1-amine
SMILESCCC1CCCCC1SC(C)CCN
InChIInChI=1S/C12H25NS/c1-3-11-6-4-5-7-12(11)14-10(2)8-9-13/h10-12H,3-9,13H2,1-2H3
InChIKeyVNCXJFYVDSFFFK-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.43
Rot. Bonds5

About 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine

3-(2-ethylcyclohexyl)sulfanylbutan-1-amine (PubChem CID 66231198) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name3-(2-ethylcyclohexyl)sulfanylbutan-1-amine
PubChem CID66231198
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name3-(2-ethylcyclohexyl)sulfanylbutan-1-amine
SMILESCCC1CCCCC1SC(C)CCN
InChIInChI=1S/C12H25NS/c1-3-11-6-4-5-7-12(11)14-10(2)8-9-13/h10-12H,3-9,13H2,1-2H3
InChIKeyVNCXJFYVDSFFFK-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine?
The IUPAC name of 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine (CID 66231198) is 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine.
What is the SMILES notation for 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine?
The canonical SMILES for 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine is CCC1CCCCC1SC(C)CCN.
What is the InChIKey of 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine?
The InChIKey is VNCXJFYVDSFFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-3-11-6-4-5-7-12(11)14-10(2)8-9-13/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine?
3-(2-ethylcyclohexyl)sulfanylbutan-1-amine has a molecular weight of 215.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylcyclohexyl)sulfanylbutan-1-amine is sourced from PubChem (CID 66231198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).