4-propan-2-yl-2,3-benzodithiine

C11H12S2 — CID 169267016

IUPAC4-propan-2-yl-2,3-benzodithiine
SMILESCC(C)C1=c2ccccc2=CSS1
InChIInChI=1S/C11H12S2/c1-8(2)11-10-6-4-3-5-9(10)7-12-13-11/h3-8H,1-2H3
InChIKeyKIBZXPKQHMERDA-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.58
Rot. Bonds1

About 4-propan-2-yl-2,3-benzodithiine

4-propan-2-yl-2,3-benzodithiine (PubChem CID 169267016) has the molecular formula C11H12S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 4-propan-2-yl-2,3-benzodithiine.

Molecular Properties

Compound Name4-propan-2-yl-2,3-benzodithiine
PubChem CID169267016
Molecular FormulaC11H12S2
Molecular Weight208.35 g/mol
Exact Mass208.04
IUPAC Name4-propan-2-yl-2,3-benzodithiine
SMILESCC(C)C1=c2ccccc2=CSS1
InChIInChI=1S/C11H12S2/c1-8(2)11-10-6-4-3-5-9(10)7-12-13-11/h3-8H,1-2H3
InChIKeyKIBZXPKQHMERDA-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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2,5-dimethylthiophene;naphthalene
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benzene;cumene
CID 157215889
benzene;ethane;bis(2-methylpropane);naphthalene
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CID 70397314
benzene-1,2-diol;propan-2-ol
CID 144664669
cumene
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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2,3-benzodithiine?
The IUPAC name of 4-propan-2-yl-2,3-benzodithiine (CID 169267016) is 4-propan-2-yl-2,3-benzodithiine.
What is the SMILES notation for 4-propan-2-yl-2,3-benzodithiine?
The canonical SMILES for 4-propan-2-yl-2,3-benzodithiine is CC(C)C1=c2ccccc2=CSS1.
What is the InChIKey of 4-propan-2-yl-2,3-benzodithiine?
The InChIKey is KIBZXPKQHMERDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S2/c1-8(2)11-10-6-4-3-5-9(10)7-12-13-11/h3-8H,1-2H3.
What are the key properties of 4-propan-2-yl-2,3-benzodithiine?
4-propan-2-yl-2,3-benzodithiine has a molecular weight of 208.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2,3-benzodithiine is sourced from PubChem (CID 169267016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).