3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine

C10H16S2 — CID 70470740

IUPAC3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine
SMILESCCC1CSC2=C(CCCC2)S1
InChIInChI=1S/C10H16S2/c1-2-8-7-11-9-5-3-4-6-10(9)12-8/h8H,2-7H2,1H3
InChIKeyMXCYSRJCTSJLSA-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.03
Rot. Bonds1

About 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine

3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine (PubChem CID 70470740) has the molecular formula C10H16S2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine.

Molecular Properties

Compound Name3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine
PubChem CID70470740
Molecular FormulaC10H16S2
Molecular Weight200.37 g/mol
Exact Mass200.07
IUPAC Name3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine
SMILESCCC1CSC2=C(CCCC2)S1
InChIInChI=1S/C10H16S2/c1-2-8-7-11-9-5-3-4-6-10(9)12-8/h8H,2-7H2,1H3
InChIKeyMXCYSRJCTSJLSA-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-1,4-dithian-2-ol
CID 58105841
2-methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene
CID 89228604
(2R)-2-ethylthiolane
CID 643409
4-ethyl-1,3-oxathiolane-2-thione
CID 139915908
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethyl-5-methylpyrrolidine
CID 83218679
2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
CID 158435421
5-ethyl-N-(2,3,5,6-tetrafluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107645457
[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol
CID 163734629
2-methyl-12,15-dithiabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716556
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene
CID 172855637
(6R)-6-propylthian-2-one
CID 146319411

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine?
The IUPAC name of 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine (CID 70470740) is 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine.
What is the SMILES notation for 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine?
The canonical SMILES for 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine is CCC1CSC2=C(CCCC2)S1.
What is the InChIKey of 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine?
The InChIKey is MXCYSRJCTSJLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S2/c1-2-8-7-11-9-5-3-4-6-10(9)12-8/h8H,2-7H2,1H3.
What are the key properties of 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine?
3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine has a molecular weight of 200.37 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,3,5,6,7,8-hexahydro-1,4-benzodithiine is sourced from PubChem (CID 70470740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).