(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol

C12H15ClO2S — CID 105111122

IUPAC(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol
SMILESCOc1cc(C(O)C2CCSC2)ccc1Cl
InChIInChI=1S/C12H15ClO2S/c1-15-11-6-8(2-3-10(11)13)12(14)9-4-5-16-7-9/h2-3,6,9,12,14H,4-5,7H2,1H3
InChIKeySCELMVZCLVAVBU-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.14
Rot. Bonds3

About (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol

(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol (PubChem CID 105111122) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol
PubChem CID105111122
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol
SMILESCOc1cc(C(O)C2CCSC2)ccc1Cl
InChIInChI=1S/C12H15ClO2S/c1-15-11-6-8(2-3-10(11)13)12(14)9-4-5-16-7-9/h2-3,6,9,12,14H,4-5,7H2,1H3
InChIKeySCELMVZCLVAVBU-UHFFFAOYSA-N
XLogP3.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-methoxyphenyl)-(thian-3-yl)methanol
CID 114283113
(4-chloro-3-methoxyphenyl)-cyclopentylmethanol
CID 79699326
[(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methyl]hydrazine
CID 105320870
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methanamine
CID 79697209
(2-methoxyphenyl)-(thiolan-3-yl)methanol
CID 105078522
(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol
CID 105096043
(4-chloro-3-methoxyphenyl)-(5-methyloxolan-2-yl)methanol
CID 82838251
(3-chloro-4-methoxyphenyl)-cycloheptylmethanol
CID 62590019
(4-chloro-3-methoxyphenyl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanol
CID 79701055
(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 79699671
1-(4-chloro-3-methoxyphenyl)-2-cyclopropyl-2-methoxy-N-methylethanamine
CID 116722171

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol?
The IUPAC name of (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol (CID 105111122) is (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol is COc1cc(C(O)C2CCSC2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol?
The InChIKey is SCELMVZCLVAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-15-11-6-8(2-3-10(11)13)12(14)9-4-5-16-7-9/h2-3,6,9,12,14H,4-5,7H2,1H3.
What are the key properties of (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol?
(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol has a molecular weight of 258.77 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol is sourced from PubChem (CID 105111122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).