trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine

C12H17NS — CID 13403702

IUPACtrans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C12H17NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9,13H2/t11-,12-/m1/s1
InChIKeyNTDUOJYZJWREQU-VXGBXAGGSA-N
MW207.34 g/mol
LogP3.05
Rot. Bonds2

About trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine

trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine (PubChem CID 13403702) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine
PubChem CID13403702
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Nametrans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C12H17NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9,13H2/t11-,12-/m1/s1
InChIKeyNTDUOJYZJWREQU-VXGBXAGGSA-N
XLogP3.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine (CID 13403702) is trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine is N[C@@H]1CCCC[C@H]1Sc1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine?
The InChIKey is NTDUOJYZJWREQU-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17NS/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9,13H2/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine?
trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-phenylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 13403702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).