(7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol

C14H15ClO2S2 — CID 114727149

IUPAC(7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol
SMILESCC1SCCSC1C(O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H15ClO2S2/c1-8-14(19-6-5-18-8)12(16)11-7-9-3-2-4-10(15)13(9)17-11/h2-4,7-8,12,14,16H,5-6H2,1H3
InChIKeyHAUXTCRDDFPRNE-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.36
Rot. Bonds2

About (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol

(7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol (PubChem CID 114727149) has the molecular formula C14H15ClO2S2 and a molecular weight of 314.86 g/mol. Its IUPAC name is (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol
PubChem CID114727149
Molecular FormulaC14H15ClO2S2
Molecular Weight314.86 g/mol
Exact Mass314.02
IUPAC Name(7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol
SMILESCC1SCCSC1C(O)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H15ClO2S2/c1-8-14(19-6-5-18-8)12(16)11-7-9-3-2-4-10(15)13(9)17-11/h2-4,7-8,12,14,16H,5-6H2,1H3
InChIKeyHAUXTCRDDFPRNE-UHFFFAOYSA-N
XLogP4.36
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114730533
(7-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanol
CID 114726690
(7-chloro-1-benzofuran-2-yl)-cyclopentylmethanol
CID 114723689
7-bicyclo[4.1.0]heptanyl-(7-chloro-1-benzofuran-2-yl)methanol
CID 115837587
1-(7-chloro-1-benzofuran-2-yl)-2-methylpropan-1-ol
CID 65426322
(7-chloro-1-benzofuran-2-yl)-(1,4-dimethylpiperazin-2-yl)methanol
CID 114726954
N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114729990
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 114730541
1-(7-chloro-1-benzofuran-2-yl)-3-(dimethylamino)propan-1-ol
CID 114727142
(3,5-dimethylphenyl)-(3-methyl-1,4-dithian-2-yl)methanol
CID 115386239
(7-chloro-1-benzofuran-2-yl)-(4-cyclopropylphenyl)methanol
CID 114724261
2-(3-bromobutan-2-yl)-7-chloro-1-benzofuran
CID 114732847

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol?
The IUPAC name of (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol (CID 114727149) is (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol is CC1SCCSC1C(O)c1cc2cccc(Cl)c2o1.
What is the InChIKey of (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol?
The InChIKey is HAUXTCRDDFPRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2S2/c1-8-14(19-6-5-18-8)12(16)11-7-9-3-2-4-10(15)13(9)17-11/h2-4,7-8,12,14,16H,5-6H2,1H3.
What are the key properties of (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol?
(7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol has a molecular weight of 314.86 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 114727149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).