2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine

C14H30N2S — CID 54947949

IUPAC2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
SMILESCCC1CCC(N(C)C(CN)CCSC)CC1
InChIInChI=1S/C14H30N2S/c1-4-12-5-7-13(8-6-12)16(2)14(11-15)9-10-17-3/h12-14H,4-11,15H2,1-3H3
InChIKeyJZZKSMAOQSZLDY-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.97
Rot. Bonds7

About 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine

2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine (PubChem CID 54947949) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
PubChem CID54947949
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
SMILESCCC1CCC(N(C)C(CN)CCSC)CC1
InChIInChI=1S/C14H30N2S/c1-4-12-5-7-13(8-6-12)16(2)14(11-15)9-10-17-3/h12-14H,4-11,15H2,1-3H3
InChIKeyJZZKSMAOQSZLDY-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The IUPAC name of 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine (CID 54947949) is 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The canonical SMILES for 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine is CCC1CCC(N(C)C(CN)CCSC)CC1.
What is the InChIKey of 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
The InChIKey is JZZKSMAOQSZLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-12-5-7-13(8-6-12)16(2)14(11-15)9-10-17-3/h12-14H,4-11,15H2,1-3H3.
What are the key properties of 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine?
2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine has a molecular weight of 258.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylcyclohexyl)-2-N-methyl-4-methylsulfanylbutane-1,2-diamine is sourced from PubChem (CID 54947949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).