1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene

C16H22OS — CID 101209953

IUPAC1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene
SMILESC=C1C[C@H](CSc2ccc(C)cc2)C[C@@H](OC)C1
InChIInChI=1S/C16H22OS/c1-12-4-6-16(7-5-12)18-11-14-8-13(2)9-15(10-14)17-3/h4-7,14-15H,2,8-11H2,1,3H3/t14-,15-/m0/s1
InChIKeyVEXPVAOHGJEWME-GJZGRUSLSA-N
MW262.42 g/mol
LogP4.46
Rot. Bonds4

About 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene

1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene (PubChem CID 101209953) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene
PubChem CID101209953
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene
SMILESC=C1C[C@H](CSc2ccc(C)cc2)C[C@@H](OC)C1
InChIInChI=1S/C16H22OS/c1-12-4-6-16(7-5-12)18-11-14-8-13(2)9-15(10-14)17-3/h4-7,14-15H,2,8-11H2,1,3H3/t14-,15-/m0/s1
InChIKeyVEXPVAOHGJEWME-GJZGRUSLSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S,5S)-5-methoxycyclohex-2-en-1-yl]methylsulfanyl]-4-methylbenzene
CID 101209955
2-[(4-methylphenyl)sulfanylmethyl]thiirane
CID 12586379
(3S,4R)-1-methyl-4-[(4-methylphenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 140545351
(1R,2R,5S,6S)-2,6-bis[(4-methylphenyl)sulfanylmethyl]bicyclo[3.3.1]nonane
CID 124776144
3-[(4-methylphenyl)sulfanylmethyl]piperidine;hydrochloride
CID 72716539
1-(3,5-dimethoxycyclohexyl)-4-methylbenzene
CID 132915546
1-[(5-methoxy-5-methylcyclohex-2-en-1-yl)methylsulfanyl]-4-methylbenzene
CID 10869099
1-cyclopropyl-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 66066361
1-[(4-methoxycyclohexyl)methyl]-4-methylbenzene
CID 59957371
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572
3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine
CID 66290956

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene?
The IUPAC name of 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene (CID 101209953) is 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene.
What is the SMILES notation for 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene?
The canonical SMILES for 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene is C=C1C[C@H](CSc2ccc(C)cc2)C[C@@H](OC)C1.
What is the InChIKey of 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene?
The InChIKey is VEXPVAOHGJEWME-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22OS/c1-12-4-6-16(7-5-12)18-11-14-8-13(2)9-15(10-14)17-3/h4-7,14-15H,2,8-11H2,1,3H3/t14-,15-/m0/s1.
What are the key properties of 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene?
1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene has a molecular weight of 262.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-3-methoxy-5-methylidenecyclohexyl]methylsulfanyl]-4-methylbenzene is sourced from PubChem (CID 101209953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).