1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene

C17H26O2S — CID 101209935

IUPAC1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene
SMILESC=CC[C@@](C)(C[C@@H](CSc1ccc(C)cc1)OC)OC
InChIInChI=1S/C17H26O2S/c1-6-11-17(3,19-5)12-15(18-4)13-20-16-9-7-14(2)8-10-16/h6-10,15H,1,11-13H2,2-5H3/t15-,17-/m0/s1
InChIKeyRWEMOXVIRHBKSV-RDJZCZTQSA-N
MW294.46 g/mol
LogP4.47
Rot. Bonds9

About 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene

1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene (PubChem CID 101209935) has the molecular formula C17H26O2S and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene
PubChem CID101209935
Molecular FormulaC17H26O2S
Molecular Weight294.46 g/mol
Exact Mass294.17
IUPAC Name1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene
SMILESC=CC[C@@](C)(C[C@@H](CSc1ccc(C)cc1)OC)OC
InChIInChI=1S/C17H26O2S/c1-6-11-17(3,19-5)12-15(18-4)13-20-16-9-7-14(2)8-10-16/h6-10,15H,1,11-13H2,2-5H3/t15-,17-/m0/s1
InChIKeyRWEMOXVIRHBKSV-RDJZCZTQSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
CID 11106800
1-(4-methylphenyl)sulfanylpent-4-en-2-ylhydrazine
CID 105236964
1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
CID 155718948
1-[(2R,4R)-2,4-bis[(2-methylpropan-2-yl)oxy]-4-phenylbutyl]sulfanyl-4-methylbenzene
CID 10739780
1-(4-methylphenyl)sulfanylhept-6-en-2-ol
CID 66063998
2-ethoxy-3-(4-methylphenyl)sulfanylpropan-1-amine
CID 63070071
3-methoxy-3-methyl-2-methylidene-4-(4-methylphenyl)sulfanylbutanal
CID 14224838
tert-butyl-dimethyl-[1-(4-methylphenyl)sulfanylpropan-2-yloxy]silane
CID 12061429
1-methyl-4-(2-methylpent-4-en-2-yloxy)benzene
CID 123423691
2-methoxy-3-(4-methoxyphenyl)sulfanylpropan-1-amine
CID 105484979
1-methyl-4-(2-phenyl-2-prop-2-ynylpent-4-enyl)sulfanylbenzene
CID 11688106
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene (CID 101209935) is 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene is C=CC[C@@](C)(C[C@@H](CSc1ccc(C)cc1)OC)OC.
What is the InChIKey of 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene?
The InChIKey is RWEMOXVIRHBKSV-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H26O2S/c1-6-11-17(3,19-5)12-15(18-4)13-20-16-9-7-14(2)8-10-16/h6-10,15H,1,11-13H2,2-5H3/t15-,17-/m0/s1.
What are the key properties of 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene?
1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene has a molecular weight of 294.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2,4-dimethoxy-4-methylhept-6-enyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 101209935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).