1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene

C13H16OS — CID 138984037

IUPAC1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene
SMILESCOc1ccc(S[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H16OS/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3/t12-/m1/s1
InChIKeyRWRRTBSBTQXPPZ-GFCCVEGCSA-N
MW220.34 g/mol
LogP3.90
Rot. Bonds3

About 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene

1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene (PubChem CID 138984037) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene
PubChem CID138984037
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene
SMILESCOc1ccc(S[C@@H]2C=CCCC2)cc1
InChIInChI=1S/C13H16OS/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3/t12-/m1/s1
InChIKeyRWRRTBSBTQXPPZ-GFCCVEGCSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.90
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-(4-cyclohex-2-en-1-ylsulfanylphenyl)-N-methylethanamine
CID 114620825
1-[(1R)-cyclohex-2-en-1-yl]-4-methoxybenzene
CID 11435403
1-cyclohexylsulfanyl-4-methoxybenzene
CID 13011159
5-cyclohex-2-en-1-ylsulfanylpyridin-2-amine
CID 114620088
5-cyclohex-2-en-1-ylsulfanyl-2-fluorobenzoic acid
CID 114619605
[2-(4-methoxyphenyl)sulfanylcyclopentyl]methanamine
CID 43530473
(1S)-N-benzyl-N-[(4-methoxyphenyl)methyl]cyclohex-2-en-1-amine
CID 102357278
3-(cyclohex-2-en-1-yldisulfanyl)cyclohexene
CID 86120832
3-(4-methoxyphenyl)sulfanylazetidine
CID 62786123
3-(4-methoxyphenyl)sulfanylcyclobutan-1-amine
CID 117033267
1-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,7-tetrahydroazepine
CID 102449959
N-cyclohex-2-en-1-yl-2,4-dimethoxyaniline
CID 107906285

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene (CID 138984037) is 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene is COc1ccc(S[C@@H]2C=CCCC2)cc1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene?
The InChIKey is RWRRTBSBTQXPPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16OS/c1-14-11-7-9-13(10-8-11)15-12-5-3-2-4-6-12/h3,5,7-10,12H,2,4,6H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene?
1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene has a molecular weight of 220.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]sulfanyl-4-methoxybenzene is sourced from PubChem (CID 138984037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).