2-methyl-4-phenylthiane

C12H16S — CID 605963

IUPAC2-methyl-4-phenylthiane
SMILESCC1CC(c2ccccc2)CCS1
InChIInChI=1S/C12H16S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyBTNDCHWOHKVDLC-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.69
Rot. Bonds1

About 2-methyl-4-phenylthiane

2-methyl-4-phenylthiane (PubChem CID 605963) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 2-methyl-4-phenylthiane.

Molecular Properties

Compound Name2-methyl-4-phenylthiane
PubChem CID605963
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name2-methyl-4-phenylthiane
SMILESCC1CC(c2ccccc2)CCS1
InChIInChI=1S/C12H16S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyBTNDCHWOHKVDLC-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Dibenzyl sulfide
CID 10867
Benzyl methyl sulfide
CID 13016
Thiophene, tetrahydro-3-phenyl-, 1-oxide
CID 583027
2-Phenyl-1,3-dithiane
CID 21547
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
Phenyl 3-phenylpropyl sulphide
CID 141544
2,2-Diphenyl-1,3-dithiane
CID 364841
Tbmb-PK15 (10)
CID 124222758
5-Tert-butyl-2-phenyl-1,3-dithiane
CID 303717
Allyl(benzyl)sulfide
CID 232030
2,2-Diphenyl-1,3-dithiolane
CID 22771

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenylthiane?
The IUPAC name of 2-methyl-4-phenylthiane (CID 605963) is 2-methyl-4-phenylthiane.
What is the SMILES notation for 2-methyl-4-phenylthiane?
The canonical SMILES for 2-methyl-4-phenylthiane is CC1CC(c2ccccc2)CCS1.
What is the InChIKey of 2-methyl-4-phenylthiane?
The InChIKey is BTNDCHWOHKVDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 2-methyl-4-phenylthiane?
2-methyl-4-phenylthiane has a molecular weight of 192.33 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenylthiane is sourced from PubChem (CID 605963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).