(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane

C25H32S2 — CID 124776144

IUPAC(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane
SMILESCc1ccc(SC[C@H]2CC[C@@H]3C[C@@H]2CC[C@H]3CSc2ccc(C)cc2)cc1
InChIInChI=1S/C25H32S2/c1-18-3-11-24(12-4-18)26-16-22-9-7-21-15-20(22)8-10-23(21)17-27-25-13-5-19(2)6-14-25/h3-6,11-14,20-23H,7-10,15-17H2,1-2H3/t20-,21+,22+,23-
InChIKeyBOBNTBHZTBZDTO-ZCQNZVIGSA-N
MW396.67 g/mol
LogP7.63
Rot. Bonds6

About (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane

(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane (PubChem CID 124776144) has the molecular formula C25H32S2 and a molecular weight of 396.67 g/mol. Its IUPAC name is (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane
PubChem CID124776144
Molecular FormulaC25H32S2
Molecular Weight396.67 g/mol
Exact Mass396.19
IUPAC Name(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane
SMILESCc1ccc(SC[C@H]2CC[C@@H]3C[C@@H]2CC[C@H]3CSc2ccc(C)cc2)cc1
InChIInChI=1S/C25H32S2/c1-18-3-11-24(12-4-18)26-16-22-9-7-21-15-20(22)8-10-23(21)17-27-25-13-5-19(2)6-14-25/h3-6,11-14,20-23H,7-10,15-17H2,1-2H3/t20-,21+,22+,23-
InChIKeyBOBNTBHZTBZDTO-ZCQNZVIGSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)sulfanylmethyl]thiirane
CID 12586379
(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 140545351
1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-3-(4-methylphenyl)sulfanylpropan-2-amine
CID 79562228
2-[(4-methylphenyl)sulfanylmethyl]pyrrolidine;hydrochloride
CID 72716499
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 18557265
1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene
CID 101209955
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
N-(2-bicyclo[2.2.1]heptanyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2896571
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749
ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene
CID 101209953
dicyclohexyl-bis[(4-methylphenyl)sulfanylmethyl]germane
CID 177193772

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane?
The IUPAC name of (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane (CID 124776144) is (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane?
The canonical SMILES for (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane is Cc1ccc(SC[C@H]2CC[C@@H]3C[C@@H]2CC[C@H]3CSc2ccc(C)cc2)cc1.
What is the InChIKey of (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane?
The InChIKey is BOBNTBHZTBZDTO-ZCQNZVIGSA-N. The full InChI is InChI=1S/C25H32S2/c1-18-3-11-24(12-4-18)26-16-22-9-7-21-15-20(22)8-10-23(21)17-27-25-13-5-19(2)6-14-25/h3-6,11-14,20-23H,7-10,15-17H2,1-2H3/t20-,21+,22+,23-.
What are the key properties of (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane?
(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane has a molecular weight of 396.67 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane is sourced from PubChem (CID 124776144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).