trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol

C12H19NOS — CID 94339567

IUPACtrans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol
SMILESCc1ccc(CN[C@H]2CCCC[C@@H]2O)s1
InChIInChI=1S/C12H19NOS/c1-9-6-7-10(15-9)8-13-11-4-2-3-5-12(11)14/h6-7,11-14H,2-5,8H2,1H3/t11-,12-/m0/s1
InChIKeyVBNZKBNUWNBSTE-RYUDHWBXSA-N
MW225.36 g/mol
LogP2.45
Rot. Bonds3

About trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol

trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol (PubChem CID 94339567) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol
PubChem CID94339567
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Nametrans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol
SMILESCc1ccc(CN[C@H]2CCCC[C@@H]2O)s1
InChIInChI=1S/C12H19NOS/c1-9-6-7-10(15-9)8-13-11-4-2-3-5-12(11)14/h6-7,11-14H,2-5,8H2,1H3/t11-,12-/m0/s1
InChIKeyVBNZKBNUWNBSTE-RYUDHWBXSA-N
XLogP2.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol (CID 94339567) is trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol is Cc1ccc(CN[C@H]2CCCC[C@@H]2O)s1.
What is the InChIKey of trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol?
The InChIKey is VBNZKBNUWNBSTE-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9-6-7-10(15-9)8-13-11-4-2-3-5-12(11)14/h6-7,11-14H,2-5,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol?
trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(5-methylthiophen-2-yl)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 94339567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).