2-benzyl-1,3-dithiepine

C12H12S2 — CID 87420954

IUPAC2-benzyl-1,3-dithiepine
SMILESC1=CSC(Cc2ccccc2)SC=C1
InChIInChI=1S/C12H12S2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-9,12H,10H2
InChIKeyLALFMNLPPLHTSA-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.06
Rot. Bonds2

About 2-benzyl-1,3-dithiepine

2-benzyl-1,3-dithiepine (PubChem CID 87420954) has the molecular formula C12H12S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-benzyl-1,3-dithiepine.

Molecular Properties

Compound Name2-benzyl-1,3-dithiepine
PubChem CID87420954
Molecular FormulaC12H12S2
Molecular Weight220.36 g/mol
Exact Mass220.04
IUPAC Name2-benzyl-1,3-dithiepine
SMILESC1=CSC(Cc2ccccc2)SC=C1
InChIInChI=1S/C12H12S2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-9,12H,10H2
InChIKeyLALFMNLPPLHTSA-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15804274
(4-benzylcyclobut-2-yn-1-yl)methylbenzene
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(2S)-2-benzyl-2H-azirine
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2-benzyl-2,3,4,5,6,7-hexahydrothionine
CID 57165344
3-benzyl-3H-2-benzothiophen-1-one
CID 56970906
(2R,4R)-2-benzyl-4-methyloxolane
CID 101159192
(2,3,4-trimethylcyclobutyl)methylbenzene
CID 90929124
2,5-dibenzyl-2,5-dihydropyrazine
CID 139215264
[benzyl(cyclopenta-2,4-dien-1-yl)phosphoryl]methylbenzene
CID 153280955
(2S)-2-benzylazetidine;molecular hydrogen
CID 145023089
2-benzyl-1,2-dihydroazete
CID 145299473

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-dithiepine?
The IUPAC name of 2-benzyl-1,3-dithiepine (CID 87420954) is 2-benzyl-1,3-dithiepine.
What is the SMILES notation for 2-benzyl-1,3-dithiepine?
The canonical SMILES for 2-benzyl-1,3-dithiepine is C1=CSC(Cc2ccccc2)SC=C1.
What is the InChIKey of 2-benzyl-1,3-dithiepine?
The InChIKey is LALFMNLPPLHTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12S2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-9,12H,10H2.
What are the key properties of 2-benzyl-1,3-dithiepine?
2-benzyl-1,3-dithiepine has a molecular weight of 220.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-dithiepine is sourced from PubChem (CID 87420954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).