1,1-dimethoxyhexan-2-ylsulfanylbenzene

C14H22O2S — CID 86167557

IUPAC1,1-dimethoxyhexan-2-ylsulfanylbenzene
SMILESCCCCC(Sc1ccccc1)C(OC)OC
InChIInChI=1S/C14H22O2S/c1-4-5-11-13(14(15-2)16-3)17-12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3
InChIKeyJRQAYIAMRLFTCH-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.96
Rot. Bonds8

About 1,1-dimethoxyhexan-2-ylsulfanylbenzene

1,1-dimethoxyhexan-2-ylsulfanylbenzene (PubChem CID 86167557) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 1,1-dimethoxyhexan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1,1-dimethoxyhexan-2-ylsulfanylbenzene
PubChem CID86167557
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name1,1-dimethoxyhexan-2-ylsulfanylbenzene
SMILESCCCCC(Sc1ccccc1)C(OC)OC
InChIInChI=1S/C14H22O2S/c1-4-5-11-13(14(15-2)16-3)17-12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3
InChIKeyJRQAYIAMRLFTCH-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(2-Ethoxyethyl)sulfanyl]benzene
CID 271506
Benzene, ((2,2-dimethoxyethyl)sulfonyl)-
CID 554535
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(3,3,3-Trimethoxypropyl)sulfonyl]benzene
CID 10901794
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
1,2-Bis(2-methoxyethylthio) benzene
CID 57502461
(Phenylthio)acetic acid, butyl ester
CID 181774
1-Butoxy-2-phenylmercaptoethane
CID 271491
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
Vxrawfhajvobkr-uhfffaoysa-
CID 15254405
[(1-Methoxynonyl)sulfanyl]benzene
CID 9993101

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyhexan-2-ylsulfanylbenzene?
The IUPAC name of 1,1-dimethoxyhexan-2-ylsulfanylbenzene (CID 86167557) is 1,1-dimethoxyhexan-2-ylsulfanylbenzene.
What is the SMILES notation for 1,1-dimethoxyhexan-2-ylsulfanylbenzene?
The canonical SMILES for 1,1-dimethoxyhexan-2-ylsulfanylbenzene is CCCCC(Sc1ccccc1)C(OC)OC.
What is the InChIKey of 1,1-dimethoxyhexan-2-ylsulfanylbenzene?
The InChIKey is JRQAYIAMRLFTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-5-11-13(14(15-2)16-3)17-12-9-7-6-8-10-12/h6-10,13-14H,4-5,11H2,1-3H3.
What are the key properties of 1,1-dimethoxyhexan-2-ylsulfanylbenzene?
1,1-dimethoxyhexan-2-ylsulfanylbenzene has a molecular weight of 254.39 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyhexan-2-ylsulfanylbenzene is sourced from PubChem (CID 86167557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).