(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone

C9H9ClOS3 — CID 107359400

IUPAC(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
SMILESO=C(c1sccc1Cl)C1CSCCS1
InChIInChI=1S/C9H9ClOS3/c10-6-1-2-14-9(6)8(11)7-5-12-3-4-13-7/h1-2,7H,3-5H2
InChIKeyNABBLJNXNPYWIT-UHFFFAOYSA-N
MW264.82 g/mol
LogP3.43
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone

(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone (PubChem CID 107359400) has the molecular formula C9H9ClOS3 and a molecular weight of 264.82 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
PubChem CID107359400
Molecular FormulaC9H9ClOS3
Molecular Weight264.82 g/mol
Exact Mass263.95
IUPAC Name(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
SMILESO=C(c1sccc1Cl)C1CSCCS1
InChIInChI=1S/C9H9ClOS3/c10-6-1-2-14-9(6)8(11)7-5-12-3-4-13-7/h1-2,7H,3-5H2
InChIKeyNABBLJNXNPYWIT-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorothiophen-2-yl)-(thiolan-3-yl)methanone
CID 115825950
(2,3-dichlorophenyl)-(1,4-dithian-2-yl)methanone
CID 79973397
(3-chlorothiophen-2-yl)-(4-methylthiomorpholin-3-yl)methanone
CID 107359505
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
2-(3-chlorothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 22939230
(3-chlorothiophen-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 80530092
2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972598
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanol
CID 107359583
(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
CID 79973595
4-(3-chlorothiophene-2-carbonyl)piperidine-1-carboxylic acid
CID 123401264
2,3-dihydrofuran-5-yl(1,4-dithian-2-yl)methanone
CID 102651043
(3-chlorothiophen-2-yl)-(1,4-dimethylpiperazin-2-yl)methanone
CID 107359394

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone (CID 107359400) is (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone is O=C(c1sccc1Cl)C1CSCCS1.
What is the InChIKey of (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone?
The InChIKey is NABBLJNXNPYWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS3/c10-6-1-2-14-9(6)8(11)7-5-12-3-4-13-7/h1-2,7H,3-5H2.
What are the key properties of (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone?
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone has a molecular weight of 264.82 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 107359400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).