1-(2-methylpropylsulfanyl)ethylbenzene

C12H18S — CID 126656932

IUPAC1-(2-methylpropylsulfanyl)ethylbenzene
SMILESCC(C)CSC(C)c1ccccc1
InChIInChI=1S/C12H18S/c1-10(2)9-13-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyHALXWQMDKNIICQ-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.14
Rot. Bonds4

About 1-(2-methylpropylsulfanyl)ethylbenzene

1-(2-methylpropylsulfanyl)ethylbenzene (PubChem CID 126656932) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)ethylbenzene.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)ethylbenzene
PubChem CID126656932
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1-(2-methylpropylsulfanyl)ethylbenzene
SMILESCC(C)CSC(C)c1ccccc1
InChIInChI=1S/C12H18S/c1-10(2)9-13-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyHALXWQMDKNIICQ-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1-phenylethylsulfanyl)propan-2-amine
CID 66219944
4-[1-(2-methylpropylsulfanyl)ethyl]aniline
CID 61262045
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
ethane;1-ethylsulfanylethylbenzene
CID 91185856
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253
1-(1-phenylethyltetrasulfanyl)ethylbenzene
CID 71330817
N'-hydroxy-3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 55117637
N,N-diethyl-2-(2-methylpropylsulfanyl)-2-phenylacetamide
CID 112795259
3-(2-methylpropylsulfanyl)-3-phenylpropanimidamide
CID 62779114
[(1R)-3-methyl-1-phenylbutyl]azanium
CID 2496574
N-methyl-N-phenyl-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 95899111
[(1S)-1-phenylethyl]azanium
CID 7855572

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfanyl)ethylbenzene?
The IUPAC name of 1-(2-methylpropylsulfanyl)ethylbenzene (CID 126656932) is 1-(2-methylpropylsulfanyl)ethylbenzene.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)ethylbenzene?
The canonical SMILES for 1-(2-methylpropylsulfanyl)ethylbenzene is CC(C)CSC(C)c1ccccc1.
What is the InChIKey of 1-(2-methylpropylsulfanyl)ethylbenzene?
The InChIKey is HALXWQMDKNIICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-10(2)9-13-11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 1-(2-methylpropylsulfanyl)ethylbenzene?
1-(2-methylpropylsulfanyl)ethylbenzene has a molecular weight of 194.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)ethylbenzene is sourced from PubChem (CID 126656932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).