(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate

C7H8Cl2O4S2 — CID 134891028

IUPAC(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate
SMILES[O-][Cl+3]([O-])([O-])OC1(Cl)SC2=C(CCCC2)S1
InChIInChI=1S/C7H8Cl2O4S2/c8-7(13-9(10,11)12)14-5-3-1-2-4-6(5)15-7/h1-4H2
InChIKeyNFNNTYHYQCZTQE-UHFFFAOYSA-N
MW291.18 g/mol
LogP0.02
Rot. Bonds2

About (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate

(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate (PubChem CID 134891028) has the molecular formula C7H8Cl2O4S2 and a molecular weight of 291.18 g/mol. Its IUPAC name is (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate.

Molecular Properties

Compound Name(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate
PubChem CID134891028
Molecular FormulaC7H8Cl2O4S2
Molecular Weight291.18 g/mol
Exact Mass289.92
IUPAC Name(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate
SMILES[O-][Cl+3]([O-])([O-])OC1(Cl)SC2=C(CCCC2)S1
InChIInChI=1S/C7H8Cl2O4S2/c8-7(13-9(10,11)12)14-5-3-1-2-4-6(5)15-7/h1-4H2
InChIKeyNFNNTYHYQCZTQE-UHFFFAOYSA-N
XLogP0.02
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
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2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine
CID 69038261
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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate?
The IUPAC name of (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate (CID 134891028) is (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate.
What is the SMILES notation for (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate?
The canonical SMILES for (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate is [O-][Cl+3]([O-])([O-])OC1(Cl)SC2=C(CCCC2)S1.
What is the InChIKey of (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate?
The InChIKey is NFNNTYHYQCZTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2O4S2/c8-7(13-9(10,11)12)14-5-3-1-2-4-6(5)15-7/h1-4H2.
What are the key properties of (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate?
(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate has a molecular weight of 291.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate is sourced from PubChem (CID 134891028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).