(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol

C13H18O3S — CID 105096043

IUPAC(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol
SMILESCOc1ccc(C(O)C2CCSC2)c(OC)c1
InChIInChI=1S/C13H18O3S/c1-15-10-3-4-11(12(7-10)16-2)13(14)9-5-6-17-8-9/h3-4,7,9,13-14H,5-6,8H2,1-2H3
InChIKeyBKOXZMDYVICCOY-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.49
Rot. Bonds4

About (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol

(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol (PubChem CID 105096043) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol
PubChem CID105096043
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol
SMILESCOc1ccc(C(O)C2CCSC2)c(OC)c1
InChIInChI=1S/C13H18O3S/c1-15-10-3-4-11(12(7-10)16-2)13(14)9-5-6-17-8-9/h3-4,7,9,13-14H,5-6,8H2,1-2H3
InChIKeyBKOXZMDYVICCOY-UHFFFAOYSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxyphenyl)-(thiolan-3-yl)methanol
CID 105078522
(2,4-dimethoxyphenyl)-piperidin-4-ylmethanol
CID 79024060
N-[1-(2,4-dimethoxyphenyl)ethyl]thiolan-3-amine
CID 43674270
thiolan-3-yl-(2,4,5-trimethylphenyl)methanol
CID 105103601
(4-chloro-3-methoxyphenyl)-(thiolan-3-yl)methanol
CID 105111122
(2,4-dimethoxyphenyl)-(3,5-dimethylcyclohex-3-en-1-yl)methanol
CID 103277687
(1S,2R)-2-amino-1-cyclobutyl-2-(2,4-dimethoxyphenyl)ethanol
CID 171161039
1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 43296464
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
amino-(2,4-dimethoxyphenyl)methanol
CID 116939607
1-cyclopropyl-2-[1-(2,4-dimethoxyphenyl)ethylamino]ethanol
CID 63294530
(2S)-2-[(R)-(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexan-1-one
CID 135019943

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol?
The IUPAC name of (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol (CID 105096043) is (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol.
What is the SMILES notation for (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol?
The canonical SMILES for (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol is COc1ccc(C(O)C2CCSC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol?
The InChIKey is BKOXZMDYVICCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-15-10-3-4-11(12(7-10)16-2)13(14)9-5-6-17-8-9/h3-4,7,9,13-14H,5-6,8H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol?
(2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol has a molecular weight of 254.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-(thiolan-3-yl)methanol is sourced from PubChem (CID 105096043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).