2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine

C18H29NOS — CID 64627123

IUPAC2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(N)C(Sc2ccccc2OC)C1
InChIInChI=1S/C18H29NOS/c1-5-18(2,3)13-10-11-14(19)17(12-13)21-16-9-7-6-8-15(16)20-4/h6-9,13-14,17H,5,10-12,19H2,1-4H3
InChIKeyTXTPGNXWFXBYDI-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine

2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine (PubChem CID 64627123) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
PubChem CID64627123
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine
SMILESCCC(C)(C)C1CCC(N)C(Sc2ccccc2OC)C1
InChIInChI=1S/C18H29NOS/c1-5-18(2,3)13-10-11-14(19)17(12-13)21-16-9-7-6-8-15(16)20-4/h6-9,13-14,17H,5,10-12,19H2,1-4H3
InChIKeyTXTPGNXWFXBYDI-UHFFFAOYSA-N
XLogP4.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine (CID 64627123) is 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine is CCC(C)(C)C1CCC(N)C(Sc2ccccc2OC)C1.
What is the InChIKey of 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is TXTPGNXWFXBYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-5-18(2,3)13-10-11-14(19)17(12-13)21-16-9-7-6-8-15(16)20-4/h6-9,13-14,17H,5,10-12,19H2,1-4H3.
What are the key properties of 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine?
2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanyl-4-(2-methylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 64627123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).