trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol

C12H16OS — CID 100924602

IUPACtrans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol
SMILESCc1ccc(S[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C12H16OS/c1-9-5-7-10(8-6-9)14-12-4-2-3-11(12)13/h5-8,11-13H,2-4H2,1H3/t11-,12-/m0/s1
InChIKeyNECGTYVPUVRWNL-RYUDHWBXSA-N
MW208.33 g/mol
LogP3.00
Rot. Bonds2

About trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol

trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol (PubChem CID 100924602) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol
PubChem CID100924602
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Nametrans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol
SMILESCc1ccc(S[C@H]2CCC[C@@H]2O)cc1
InChIInChI=1S/C12H16OS/c1-9-5-7-10(8-6-9)14-12-4-2-3-11(12)13/h5-8,11-13H,2-4H2,1H3/t11-,12-/m0/s1
InChIKeyNECGTYVPUVRWNL-RYUDHWBXSA-N
XLogP3.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
1,2-Propanediol, 3-(o-tolylthio)-
CID 115624
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
2-m-Tolylsulfanyl-ethanol
CID 2760020
cis-(1R,2S)-2-phenylsulfanylcyclopentan-1-ol
CID 90662595
(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
CID 154712784
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
2-Phenylsulfanylcyclopentanol
CID 494482
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 13624105

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol (CID 100924602) is trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol is Cc1ccc(S[C@H]2CCC[C@@H]2O)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol?
The InChIKey is NECGTYVPUVRWNL-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16OS/c1-9-5-7-10(8-6-9)14-12-4-2-3-11(12)13/h5-8,11-13H,2-4H2,1H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol?
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol has a molecular weight of 208.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclopentan-1-ol is sourced from PubChem (CID 100924602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).