(5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone

C14H17ClO2S2 — CID 115386042

IUPAC(5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H17ClO2S2/c1-3-12-14(19-7-6-18-12)13(16)10-8-9(15)4-5-11(10)17-2/h4-5,8,12,14H,3,6-7H2,1-2H3
InChIKeyGSXNVBVLPSHEDL-UHFFFAOYSA-N
MW316.88 g/mol
LogP4.16
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone

(5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone (PubChem CID 115386042) has the molecular formula C14H17ClO2S2 and a molecular weight of 316.88 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
PubChem CID115386042
Molecular FormulaC14H17ClO2S2
Molecular Weight316.88 g/mol
Exact Mass316.04
IUPAC Name(5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone
SMILESCCC1SCCSC1C(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H17ClO2S2/c1-3-12-14(19-7-6-18-12)13(16)10-8-9(15)4-5-11(10)17-2/h4-5,8,12,14H,3,6-7H2,1-2H3
InChIKeyGSXNVBVLPSHEDL-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.88
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
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1-(5-chloro-2-methoxyphenyl)hexan-1-one
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2-(1-aminocyclobutyl)-1-(5-chloro-2-methoxyphenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone (CID 115386042) is (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone is CCC1SCCSC1C(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
The InChIKey is GSXNVBVLPSHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2S2/c1-3-12-14(19-7-6-18-12)13(16)10-8-9(15)4-5-11(10)17-2/h4-5,8,12,14H,3,6-7H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone?
(5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone has a molecular weight of 316.88 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-(3-ethyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 115386042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).