(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol

C15H21BrO4S — CID 104661167

IUPAC(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol
SMILESCCCOc1ccc(C(O)C2CCCCS2(=O)=O)cc1Br
InChIInChI=1S/C15H21BrO4S/c1-2-8-20-13-7-6-11(10-12(13)16)15(17)14-5-3-4-9-21(14,18)19/h6-7,10,14-15,17H,2-5,8-9H2,1H3
InChIKeyLMUUMQSAKOGKDL-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.24
Rot. Bonds5

About (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol

(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol (PubChem CID 104661167) has the molecular formula C15H21BrO4S and a molecular weight of 377.30 g/mol. Its IUPAC name is (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol
PubChem CID104661167
Molecular FormulaC15H21BrO4S
Molecular Weight377.30 g/mol
Exact Mass376.03
IUPAC Name(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol
SMILESCCCOc1ccc(C(O)C2CCCCS2(=O)=O)cc1Br
InChIInChI=1S/C15H21BrO4S/c1-2-8-20-13-7-6-11(10-12(13)16)15(17)14-5-3-4-9-21(14,18)19/h6-7,10,14-15,17H,2-5,8-9H2,1H3
InChIKeyLMUUMQSAKOGKDL-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
(1,1-dioxothian-2-yl)-(2-propoxyphenyl)methanamine
CID 105035828
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
7-bicyclo[4.1.0]heptanyl-(3-bromo-4-propoxyphenyl)methanone
CID 104657025
6-bicyclo[3.1.0]hexanyl-(3-bromo-4-ethoxyphenyl)methanol
CID 104661081
2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
CID 106828645

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol (CID 104661167) is (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol is CCCOc1ccc(C(O)C2CCCCS2(=O)=O)cc1Br.
What is the InChIKey of (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol?
The InChIKey is LMUUMQSAKOGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4S/c1-2-8-20-13-7-6-11(10-12(13)16)15(17)14-5-3-4-9-21(14,18)19/h6-7,10,14-15,17H,2-5,8-9H2,1H3.
What are the key properties of (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol?
(3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol has a molecular weight of 377.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-propoxyphenyl)-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 104661167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).