3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide

C14H19ClO3S — CID 66033971

IUPAC3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCOc1cccc(CC(CCl)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19ClO3S/c1-18-14-4-2-3-11(8-14)7-13(9-15)12-5-6-19(16,17)10-12/h2-4,8,12-13H,5-7,9-10H2,1H3
InChIKeyIFVBAWBVAMWWDJ-UHFFFAOYSA-N
MW302.82 g/mol
LogP2.53
Rot. Bonds5

About 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 66033971) has the molecular formula C14H19ClO3S and a molecular weight of 302.82 g/mol. Its IUPAC name is 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID66033971
Molecular FormulaC14H19ClO3S
Molecular Weight302.82 g/mol
Exact Mass302.07
IUPAC Name3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCOc1cccc(CC(CCl)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H19ClO3S/c1-18-14-4-2-3-11(8-14)7-13(9-15)12-5-6-19(16,17)10-12/h2-4,8,12-13H,5-7,9-10H2,1H3
InChIKeyIFVBAWBVAMWWDJ-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.82
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-[1-chloro-3-(4-chloro-3-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 107893118
3-[1-chloro-3-(5-chloro-2-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66035987
1-(1,1-dioxothiolan-3-yl)-2-(3-methoxyphenoxy)ethanamine
CID 117237344
2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane
CID 114246950
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
3-[1-bromo-2-(4-methoxyphenyl)ethyl]thiolane 1,1-dioxide
CID 64904387
2-(1,1-dioxothiolan-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 66023413
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
CID 66048148
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 94024614

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide (CID 66033971) is 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide is COc1cccc(CC(CCl)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is IFVBAWBVAMWWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3S/c1-18-14-4-2-3-11(8-14)7-13(9-15)12-5-6-19(16,17)10-12/h2-4,8,12-13H,5-7,9-10H2,1H3.
What are the key properties of 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 302.82 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 66033971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).