(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol

C12H15ClO2S2 — CID 79971926

IUPAC(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
SMILESCOc1cc(C(O)C2CSCCS2)ccc1Cl
InChIInChI=1S/C12H15ClO2S2/c1-15-10-6-8(2-3-9(10)13)12(14)11-7-16-4-5-17-11/h2-3,6,11-12,14H,4-5,7H2,1H3
InChIKeyUBMSRTLMVISYRC-UHFFFAOYSA-N
MW290.84 g/mol
LogP3.23
Rot. Bonds3

About (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol

(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol (PubChem CID 79971926) has the molecular formula C12H15ClO2S2 and a molecular weight of 290.84 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
PubChem CID79971926
Molecular FormulaC12H15ClO2S2
Molecular Weight290.84 g/mol
Exact Mass290.02
IUPAC Name(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
SMILESCOc1cc(C(O)C2CSCCS2)ccc1Cl
InChIInChI=1S/C12H15ClO2S2/c1-15-10-6-8(2-3-9(10)13)12(14)11-7-16-4-5-17-11/h2-3,6,11-12,14H,4-5,7H2,1H3
InChIKeyUBMSRTLMVISYRC-UHFFFAOYSA-N
XLogP3.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol
CID 79973431
(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol
CID 105111122
(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol
CID 114283113
1,4-dithian-2-yl-(3-methoxyphenyl)methanol
CID 79972446
(4-chloro-3-methoxyphenyl)-cyclopentylmethanol
CID 79699326
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 82838251
[(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methyl]hydrazine
CID 105320870
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanol
CID 107359583
[(4-chloro-3-methoxyphenyl)-(thian-2-yl)methyl]hydrazine
CID 105255698
1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol
CID 79973042
[1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methyl]hydrazine
CID 105249366
(4-chloro-3-methoxyphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 79701055

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol?
The IUPAC name of (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol (CID 79971926) is (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol is COc1cc(C(O)C2CSCCS2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol?
The InChIKey is UBMSRTLMVISYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S2/c1-15-10-6-8(2-3-9(10)13)12(14)11-7-16-4-5-17-11/h2-3,6,11-12,14H,4-5,7H2,1H3.
What are the key properties of (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol?
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol has a molecular weight of 290.84 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol is sourced from PubChem (CID 79971926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).