trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol

C13H17NOS — CID 129460824

IUPACtrans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@H]1/C=N/c1ccc(S)cc1
InChIInChI=1S/C13H17NOS/c15-13-4-2-1-3-10(13)9-14-11-5-7-12(16)8-6-11/h5-10,13,15-16H,1-4H2/b14-9+/t10-,13-/m0/s1
InChIKeyVXFJSTRILNYCFS-SJRRITSVSA-N
MW235.35 g/mol
LogP3.23
Rot. Bonds2

About trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol

trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol (PubChem CID 129460824) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol
PubChem CID129460824
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Nametrans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@H]1/C=N/c1ccc(S)cc1
InChIInChI=1S/C13H17NOS/c15-13-4-2-1-3-10(13)9-14-11-5-7-12(16)8-6-11/h5-10,13,15-16H,1-4H2/b14-9+/t10-,13-/m0/s1
InChIKeyVXFJSTRILNYCFS-SJRRITSVSA-N
XLogP3.23
TPSA32.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxycyclohexyl)-N-methyl-4-sulfanylbenzamide
CID 107036646
2-ethenylcycloheptan-1-ol
CID 101076742
trans-(1S,2S)-cyclohexane-1,2-diol;trans-(1R,2R)-cyclohexane-1,2-diol
CID 121492980
cis-(1R,2S)-2-methanimidoylcyclohexan-1-ol
CID 129259313
N-[(2-hydroxycyclohexyl)methyl]-4-sulfanylbenzamide
CID 107031044
cycloundecane-1,2-diol
CID 67185134
trans-(1S,2S)-cyclooctane-1,2-diol
CID 7273013
cis-(1R,2S)-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexan-1-ol
CID 101161499
2-[(E)-but-1-en-3-ynyl]cyclohexan-1-ol
CID 18414980
N-cyclopentyl-4-sulfanylbenzamide
CID 71194494
2-chloro-N-(2-hydroxycyclohexyl)-N-methyl-5-sulfanylbenzamide
CID 107036632
4-(4-cyclopropylpiperazin-1-yl)benzenethiol
CID 91011479

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol (CID 129460824) is trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol is O[C@H]1CCCC[C@H]1/C=N/c1ccc(S)cc1.
What is the InChIKey of trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol?
The InChIKey is VXFJSTRILNYCFS-SJRRITSVSA-N. The full InChI is InChI=1S/C13H17NOS/c15-13-4-2-1-3-10(13)9-14-11-5-7-12(16)8-6-11/h5-10,13,15-16H,1-4H2/b14-9+/t10-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol?
trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol has a molecular weight of 235.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(4-sulfanylphenyl)iminomethyl]cyclohexan-1-ol is sourced from PubChem (CID 129460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).