[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene

C20H22O3S2 — CID 134979645

IUPAC[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
SMILESCO[C@H]1C=C(CSc2ccccc2)CC[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O3S2/c1-23-19-14-16(15-24-17-8-4-2-5-9-17)12-13-20(19)25(21,22)18-10-6-3-7-11-18/h2-11,14,19-20H,12-13,15H2,1H3/t19-,20+/m0/s1
InChIKeyKWMWOBKMBWMUPY-VQTJNVASSA-N
MW374.53 g/mol
LogP4.36
Rot. Bonds6

About [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene

[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene (PubChem CID 134979645) has the molecular formula C20H22O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene.

Molecular Properties

Compound Name[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
PubChem CID134979645
Molecular FormulaC20H22O3S2
Molecular Weight374.53 g/mol
Exact Mass374.10
IUPAC Name[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene
SMILESCO[C@H]1C=C(CSc2ccccc2)CC[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O3S2/c1-23-19-14-16(15-24-17-8-4-2-5-9-17)12-13-20(19)25(21,22)18-10-6-3-7-11-18/h2-11,14,19-20H,12-13,15H2,1H3/t19-,20+/m0/s1
InChIKeyKWMWOBKMBWMUPY-VQTJNVASSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 14913022
2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
3,5-Bis(phenylsulfonyl)-3,6-dihydro-2H-pyran
CID 361139
[(1R,4R,5R,6R)-5,6-bis(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-2-en-1-yl]methanethiol
CID 399574
3-(2-Methylprop-2-enoxy)-1,1-bis(trifluoromethylsulfonyl)butane;triphenylsulfanium
CID 87247015
(5E,6Z)-5-[1-(4-fluorophenyl)sulfonyl-2-methoxypropylidene]-2-methylsulfonyl-6-prop-2-enylidenecyclohexa-1,3-diene
CID 141913248
[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate
CID 10526844
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene?
The IUPAC name of [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene (CID 134979645) is [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene.
What is the SMILES notation for [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene?
The canonical SMILES for [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene is CO[C@H]1C=C(CSc2ccccc2)CC[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene?
The InChIKey is KWMWOBKMBWMUPY-VQTJNVASSA-N. The full InChI is InChI=1S/C20H22O3S2/c1-23-19-14-16(15-24-17-8-4-2-5-9-17)12-13-20(19)25(21,22)18-10-6-3-7-11-18/h2-11,14,19-20H,12-13,15H2,1H3/t19-,20+/m0/s1.
What are the key properties of [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene?
[(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene has a molecular weight of 374.53 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(benzenesulfonyl)-3-methoxycyclohexen-1-yl]methylsulfanylbenzene is sourced from PubChem (CID 134979645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).