(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol

C20H22O3S2 — CID 130290381

IUPAC(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol
SMILESC[C@@H]1C(S(=O)(=O)c2ccccc2)C=C(Sc2ccccc2)CC[C@H]1O
InChIInChI=1S/C20H22O3S2/c1-15-19(21)13-12-17(24-16-8-4-2-5-9-16)14-20(15)25(22,23)18-10-6-3-7-11-18/h2-11,14-15,19-21H,12-13H2,1H3/t15-,19+,20?/m0/s1
InChIKeyWVNUBYWMHHJKFP-SXBLTQOBSA-N
MW374.53 g/mol
LogP4.30
Rot. Bonds4

About (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol

(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol (PubChem CID 130290381) has the molecular formula C20H22O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol
PubChem CID130290381
Molecular FormulaC20H22O3S2
Molecular Weight374.53 g/mol
Exact Mass374.10
IUPAC Name(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol
SMILESC[C@@H]1C(S(=O)(=O)c2ccccc2)C=C(Sc2ccccc2)CC[C@H]1O
InChIInChI=1S/C20H22O3S2/c1-15-19(21)13-12-17(24-16-8-4-2-5-9-16)14-20(15)25(22,23)18-10-6-3-7-11-18/h2-11,14-15,19-21H,12-13H2,1H3/t15-,19+,20?/m0/s1
InChIKeyWVNUBYWMHHJKFP-SXBLTQOBSA-N
XLogP4.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol?
The IUPAC name of (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol (CID 130290381) is (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol.
What is the SMILES notation for (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol?
The canonical SMILES for (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol is C[C@@H]1C(S(=O)(=O)c2ccccc2)C=C(Sc2ccccc2)CC[C@H]1O.
What is the InChIKey of (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol?
The InChIKey is WVNUBYWMHHJKFP-SXBLTQOBSA-N. The full InChI is InChI=1S/C20H22O3S2/c1-15-19(21)13-12-17(24-16-8-4-2-5-9-16)14-20(15)25(22,23)18-10-6-3-7-11-18/h2-11,14-15,19-21H,12-13H2,1H3/t15-,19+,20?/m0/s1.
What are the key properties of (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol?
(1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol has a molecular weight of 374.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3-(benzenesulfonyl)-2-methyl-5-phenylsulfanylcyclohept-4-en-1-ol is sourced from PubChem (CID 130290381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).