1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene

C17H16S — CID 10377541

IUPAC1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene
SMILESCc1ccc(C2=C(Sc3ccccc3)CC2)cc1
InChIInChI=1S/C17H16S/c1-13-7-9-14(10-8-13)16-11-12-17(16)18-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyIFRBIBWQGJJFHY-UHFFFAOYSA-N
MW252.38 g/mol
LogP5.29
Rot. Bonds3

About 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene

1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene (PubChem CID 10377541) has the molecular formula C17H16S and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene
PubChem CID10377541
Molecular FormulaC17H16S
Molecular Weight252.38 g/mol
Exact Mass252.10
IUPAC Name1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene
SMILESCc1ccc(C2=C(Sc3ccccc3)CC2)cc1
InChIInChI=1S/C17H16S/c1-13-7-9-14(10-8-13)16-11-12-17(16)18-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyIFRBIBWQGJJFHY-UHFFFAOYSA-N
XLogP5.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.38
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-methylbenzenecarbothioic S-acid;phenylsulfanylbenzene
CID 172694904
3-methyl-4-phenylsulfanyl-2,5-dihydrothiophene 1,1-dioxide
CID 13380169
(4-methyl-2-phenylsulfanylcyclopenten-1-yl)sulfanylbenzene
CID 24977178
benzene;bis(1,4-xylene)
CID 159472747
N-[4-[4-(N-methylanilino)phenyl]sulfanylphenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593164
ethane;bis(1-methyl-4-phenylbenzene);bis(1,4-xylene)
CID 159318661
ethane;1-methyl-4-[4-(4-phenylphenyl)phenyl]benzene
CID 142405863
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
6-ethyl-4-methyl-5-phenylsulfanylcyclohex-4-ene-1,3-dione
CID 3008267
7-methoxy-4-(4-methoxyphenyl)-3-phenylsulfanyl-1,2-dihydronaphthalene
CID 11689312
2-fluoro-1,3-dimethyl-4-phenylcyclohexa-1,3-diene
CID 173366752
benzene;ethane;1-methyl-4-(4-methylphenyl)benzene
CID 161197560

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene?
The IUPAC name of 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene (CID 10377541) is 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene.
What is the SMILES notation for 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene?
The canonical SMILES for 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene is Cc1ccc(C2=C(Sc3ccccc3)CC2)cc1.
What is the InChIKey of 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene?
The InChIKey is IFRBIBWQGJJFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16S/c1-13-7-9-14(10-8-13)16-11-12-17(16)18-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene?
1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene has a molecular weight of 252.38 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylsulfanylcyclobuten-1-yl)benzene is sourced from PubChem (CID 10377541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).