(3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene

C13H18OS — CID 102180398

IUPAC(3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene
SMILESC=C(Sc1ccccc1)C(C)(CC)OC
InChIInChI=1S/C13H18OS/c1-5-13(3,14-4)11(2)15-12-9-7-6-8-10-12/h6-10H,2,5H2,1,3-4H3
InChIKeyQYLGKCGFTMFGIX-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.11
Rot. Bonds5

About (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene

(3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene (PubChem CID 102180398) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene.

Molecular Properties

Compound Name(3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene
PubChem CID102180398
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene
SMILESC=C(Sc1ccccc1)C(C)(CC)OC
InChIInChI=1S/C13H18OS/c1-5-13(3,14-4)11(2)15-12-9-7-6-8-10-12/h6-10H,2,5H2,1,3-4H3
InChIKeyQYLGKCGFTMFGIX-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Carbonothioic acid, O-(1,1-dimethylethyl) S-phenyl ester
CID 546271
2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
[(Z)-3-methoxy-1-phenylselanylprop-1-en-2-yl]sulfanylbenzene
CID 132507900
[(E)-1-methoxypent-1-enyl]sulfanylbenzene
CID 134921401
carbon monoxide;[(Z)-1,4-diethoxy-4-methyl-3-phenylsulfanylpent-2-enylidene]chromium
CID 135077081
[(E)-4-methoxybut-2-enyl]sulfanylbenzene
CID 177930234
[(1-Methoxycyclopropyl)sulfanyl]benzene
CID 12658882
1,1-Dimethyl-2-(phenylthio)-2,3-butadienyl acetate
CID 373326
5-Methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 71165802
1-Fluoro-4-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]benzene
CID 88239513
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
5-Ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene?
The IUPAC name of (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene (CID 102180398) is (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene.
What is the SMILES notation for (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene?
The canonical SMILES for (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene is C=C(Sc1ccccc1)C(C)(CC)OC.
What is the InChIKey of (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene?
The InChIKey is QYLGKCGFTMFGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-5-13(3,14-4)11(2)15-12-9-7-6-8-10-12/h6-10H,2,5H2,1,3-4H3.
What are the key properties of (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene?
(3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene has a molecular weight of 222.35 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylpent-1-en-2-yl)sulfanylbenzene is sourced from PubChem (CID 102180398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).