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

C10H16S2 — CID 12920065

IUPAC2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine
SMILESCC1=C(C)SC2CCCCC2S1
InChIInChI=1S/C10H16S2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h9-10H,3-6H2,1-2H3
InChIKeyMTMIHZUXVAFJRO-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.03
Rot. Bonds

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

2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine (PubChem CID 12920065) has the molecular formula C10H16S2 and a molecular weight of 200.37 g/mol. Its IUPAC name is 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine.

Molecular Properties

Compound Name2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine
PubChem CID12920065
Molecular FormulaC10H16S2
Molecular Weight200.37 g/mol
Exact Mass200.07
IUPAC Name2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine
SMILESCC1=C(C)SC2CCCCC2S1
InChIInChI=1S/C10H16S2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h9-10H,3-6H2,1-2H3
InChIKeyMTMIHZUXVAFJRO-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine?
The IUPAC name of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine (CID 12920065) is 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine.
What is the SMILES notation for 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine?
The canonical SMILES for 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine is CC1=C(C)SC2CCCCC2S1.
What is the InChIKey of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine?
The InChIKey is MTMIHZUXVAFJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h9-10H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine?
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine has a molecular weight of 200.37 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-1,4-benzodithiine is sourced from PubChem (CID 12920065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).