2-chloro-1,4-dithiane

C4H7ClS2 — CID 20737211

IUPAC2-chloro-1,4-dithiane
SMILESClC1CSCCS1
InChIInChI=1S/C4H7ClS2/c5-4-3-6-1-2-7-4/h4H,1-3H2
InChIKeyJSMVVZKWZSGNML-UHFFFAOYSA-N
MW154.69 g/mol
LogP2.03
Rot. Bonds

About 2-chloro-1,4-dithiane

2-chloro-1,4-dithiane (PubChem CID 20737211) has the molecular formula C4H7ClS2 and a molecular weight of 154.69 g/mol. Its IUPAC name is 2-chloro-1,4-dithiane.

Molecular Properties

Compound Name2-chloro-1,4-dithiane
PubChem CID20737211
Molecular FormulaC4H7ClS2
Molecular Weight154.69 g/mol
Exact Mass153.97
IUPAC Name2-chloro-1,4-dithiane
SMILESClC1CSCCS1
InChIInChI=1S/C4H7ClS2/c5-4-3-6-1-2-7-4/h4H,1-3H2
InChIKeyJSMVVZKWZSGNML-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.69
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-Tris(chloromethyl)-1,3,5-trithiane
CID 232833
2,3-Dichloro-1,4-dithiane
CID 13611885
2,5-Dichloro-1,4-dithiane
CID 129877134
2,6-Dichloro-1,4-dithiane
CID 129877162
beta-Chloroethyl-1,4-dithiane sulfonium chloride
CID 20846565
trans-2,3-Dichlor-1,4-dithian
CID 13611886
2-(Chloromethyl)-1,3,5-trithiane
CID 141041295
1-(2-Chloroethyl)-1,4-dithian-1-ium
CID 20846566
(2R,5S)-2,5-Dichloro-1,4-Dithiane
CID 130646782
1-[2-(2-Chloroethylsulfanyl)ethyl]-1,4-dithian-1-ium
CID 134994585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-dithiane?
The IUPAC name of 2-chloro-1,4-dithiane (CID 20737211) is 2-chloro-1,4-dithiane.
What is the SMILES notation for 2-chloro-1,4-dithiane?
The canonical SMILES for 2-chloro-1,4-dithiane is ClC1CSCCS1.
What is the InChIKey of 2-chloro-1,4-dithiane?
The InChIKey is JSMVVZKWZSGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClS2/c5-4-3-6-1-2-7-4/h4H,1-3H2.
What are the key properties of 2-chloro-1,4-dithiane?
2-chloro-1,4-dithiane has a molecular weight of 154.69 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-dithiane is sourced from PubChem (CID 20737211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).