1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol

C19H20OS2 — CID 10664072

IUPAC1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol
SMILESOC1(C(Sc2ccccc2)Sc2ccccc2)C=CCCC1
InChIInChI=1S/C19H20OS2/c20-19(14-8-3-9-15-19)18(21-16-10-4-1-5-11-16)22-17-12-6-2-7-13-17/h1-2,4-8,10-14,18,20H,3,9,15H2
InChIKeyJUDDLOUTRMWVIP-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.37
Rot. Bonds5

About 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol

1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol (PubChem CID 10664072) has the molecular formula C19H20OS2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol
PubChem CID10664072
Molecular FormulaC19H20OS2
Molecular Weight328.50 g/mol
Exact Mass328.10
IUPAC Name1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol
SMILESOC1(C(Sc2ccccc2)Sc2ccccc2)C=CCCC1
InChIInChI=1S/C19H20OS2/c20-19(14-8-3-9-15-19)18(21-16-10-4-1-5-11-16)22-17-12-6-2-7-13-17/h1-2,4-8,10-14,18,20H,3,9,15H2
InChIKeyJUDDLOUTRMWVIP-UHFFFAOYSA-N
XLogP5.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-(Bis(phenylthio)methyl)cycloheptanol
CID 361771
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
5,5-Bis(phenylsulfanyl)pentan-1-ol
CID 10881270
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
(Z)-2-methyl-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 11162461
Cyclohexanol, 1-[1,1-bis(phenylthio)propyl]-
CID 12299362
cis-(1R,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-prop-1-en-2-ylcyclohexan-1-ol
CID 394591
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-1-ethenylcyclohexan-1-ol
CID 394592
1-[Bis[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]methyl]cyclohex-2-en-1-ol
CID 400458
2,3-Dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 59467555
(1E,3S)-3,7-dimethyl-1-phenylsulfanylocta-1,6-dien-3-ol
CID 11086581

Frequently Asked Questions

What is the IUPAC name of 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol?
The IUPAC name of 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol (CID 10664072) is 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol.
What is the SMILES notation for 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol?
The canonical SMILES for 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol is OC1(C(Sc2ccccc2)Sc2ccccc2)C=CCCC1.
What is the InChIKey of 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol?
The InChIKey is JUDDLOUTRMWVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS2/c20-19(14-8-3-9-15-19)18(21-16-10-4-1-5-11-16)22-17-12-6-2-7-13-17/h1-2,4-8,10-14,18,20H,3,9,15H2.
What are the key properties of 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol?
1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol has a molecular weight of 328.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(phenylsulfanyl)methyl]cyclohex-2-en-1-ol is sourced from PubChem (CID 10664072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).