[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene

C16H26OS — CID 172547820

IUPAC[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene
SMILESCC(C)SCC(COCc1ccccc1)C(C)C
InChIInChI=1S/C16H26OS/c1-13(2)16(12-18-14(3)4)11-17-10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChIKeyDRRDRMFMIUQKCY-UHFFFAOYSA-N
MW266.45 g/mol
LogP4.62
Rot. Bonds8

About [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene

[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene (PubChem CID 172547820) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene.

Molecular Properties

Compound Name[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene
PubChem CID172547820
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene
SMILESCC(C)SCC(COCc1ccccc1)C(C)C
InChIInChI=1S/C16H26OS/c1-13(2)16(12-18-14(3)4)11-17-10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3
InChIKeyDRRDRMFMIUQKCY-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethyl-3-methylbutoxy)methylbenzene
CID 90754542
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
1-[[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methyl]cyclopenta-1,3-diene
CID 172547843
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390
(2R)-N,N-dimethyl-1-phenylmethoxypropan-2-amine
CID 165125005
CID 89311949
CID 89311949
[2-(chloromethylsulfanyl)-3-phenylmethoxypropoxy]methylbenzene
CID 15612776
[(2R)-3-iodo-2-methylpropoxy]methylbenzene
CID 10334380
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
(1S,2S)-N,N'-bis[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]-1,2-diphenylethane-1,2-diamine
CID 177391195
3-(phenylmethoxymethyl)heptan-4-ol
CID 11333834

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene?
The IUPAC name of [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene (CID 172547820) is [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene.
What is the SMILES notation for [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene?
The canonical SMILES for [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene is CC(C)SCC(COCc1ccccc1)C(C)C.
What is the InChIKey of [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene?
The InChIKey is DRRDRMFMIUQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-13(2)16(12-18-14(3)4)11-17-10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3.
What are the key properties of [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene?
[3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene has a molecular weight of 266.45 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(propan-2-ylsulfanylmethyl)butoxy]methylbenzene is sourced from PubChem (CID 172547820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).