1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene

C25H38S2 — CID 142309902

IUPAC1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene
SMILESSSCc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H38S2/c26-27-18-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h16-17,19-21,26H,1-15,18H2
InChIKeyNHAIHWKWZRRMHP-UHFFFAOYSA-N
MW402.71 g/mol
LogP8.91
Rot. Bonds5

About 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene

1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene (PubChem CID 142309902) has the molecular formula C25H38S2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene.

Molecular Properties

Compound Name1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene
PubChem CID142309902
Molecular FormulaC25H38S2
Molecular Weight402.71 g/mol
Exact Mass402.24
IUPAC Name1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene
SMILESSSCc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C25H38S2/c26-27-18-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h16-17,19-21,26H,1-15,18H2
InChIKeyNHAIHWKWZRRMHP-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3,5-tricyclopentylbenzene
CID 611596
CID 91016004
CID 91016004
1,3,5-tricyclohexyl-2-methoxybenzene
CID 123898644
chloro-bis(2,4,6-tricyclohexylphenyl)phosphane
CID 102375057
ethane;hydrogen peroxide;2,4,6-tricyclohexylphenol
CID 145222874
2-amino-4,6-dicyclohexylphenol
CID 139812455
1,3,5-tricyclohexyl-2-methylperoxybenzene
CID 145144196
2-amino-4,6-dicyclohexylphenol;hydrochloride
CID 139812454
1-cyclohexyl-3-[(3-cyclohexyl-5-methylphenyl)methyl]-5-methylbenzene
CID 19990202
2-(4-cyclohexyl-2,6-difluorophenyl)acetaldehyde
CID 59915734
2-ethyl-1,3,5-tris(4-methylcyclohexyl)benzene
CID 91362545
4,6-dicyclohexylbenzene-1,3-diol
CID 3020817

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene?
The IUPAC name of 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene (CID 142309902) is 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene.
What is the SMILES notation for 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene?
The canonical SMILES for 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene is SSCc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene?
The InChIKey is NHAIHWKWZRRMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38S2/c26-27-18-25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21/h16-17,19-21,26H,1-15,18H2.
What are the key properties of 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene?
1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene has a molecular weight of 402.71 g/mol, XLogP of 8.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tricyclohexyl-2-(disulfanylmethyl)benzene is sourced from PubChem (CID 142309902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).