trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol

C13H18O2S — CID 101030162

IUPACtrans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol
SMILESO=S(c1ccccc1)[C@@H]1CCCCC[C@H]1O
InChIInChI=1S/C13H18O2S/c14-12-9-5-2-6-10-13(12)16(15)11-7-3-1-4-8-11/h1,3-4,7-8,12-14H,2,5-6,9-10H2/t12-,13-,16?/m1/s1
InChIKeyDNRIPWYNJPRIAF-SXMVJOELSA-N
MW238.35 g/mol
LogP2.49
Rot. Bonds2

About trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol

trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol (PubChem CID 101030162) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol
PubChem CID101030162
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Nametrans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol
SMILESO=S(c1ccccc1)[C@@H]1CCCCC[C@H]1O
InChIInChI=1S/C13H18O2S/c14-12-9-5-2-6-10-13(12)16(15)11-7-3-1-4-8-11/h1,3-4,7-8,12-14H,2,5-6,9-10H2/t12-,13-,16?/m1/s1
InChIKeyDNRIPWYNJPRIAF-SXMVJOELSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-(benzenesulfinyl)cyclooctan-1-ol
CID 101030165
2-(2-fluorophenyl)sulfinylcyclohexan-1-ol
CID 64717103
(2R,3R)-2-(benzenesulfinyl)spiro[3.5]nonan-3-ol
CID 15311210
6-(benzenesulfinyl)-N-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 64658647
2-(benzenesulfinyl)-1-methylcyclohexan-1-ol
CID 10776334
3-(benzenesulfinyl)-2-methylcyclopentan-1-one
CID 64909171
5-(benzenesulfinyl)-2,2-dimethylcyclopentan-1-amine
CID 79862819
(1R)-2-[(S)-phenylsulfinyl]cyclohex-2-en-1-ol
CID 10922113
[chloro(cyclohexyl)methyl]sulfinylbenzene
CID 11817724
2-(benzenesulfinyl)-1,2,3,4-tetrahydronaphthalene
CID 132573868
2-(benzenesulfinyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64659234
4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 13024382

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol (CID 101030162) is trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol is O=S(c1ccccc1)[C@@H]1CCCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol?
The InChIKey is DNRIPWYNJPRIAF-SXMVJOELSA-N. The full InChI is InChI=1S/C13H18O2S/c14-12-9-5-2-6-10-13(12)16(15)11-7-3-1-4-8-11/h1,3-4,7-8,12-14H,2,5-6,9-10H2/t12-,13-,16?/m1/s1.
What are the key properties of trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol?
trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol has a molecular weight of 238.35 g/mol, XLogP of 2.49, 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-(benzenesulfinyl)cycloheptan-1-ol is sourced from PubChem (CID 101030162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).