1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene

C8H9ClO2S — CID 143475817

IUPAC1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene
SMILESCOc1cc(Cl)cc(COS)c1
InChIInChI=1S/C8H9ClO2S/c1-10-8-3-6(5-11-12)2-7(9)4-8/h2-4,12H,5H2,1H3
InChIKeyMQTXOKVZDFVOIH-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.71
Rot. Bonds3

About 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene

1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene (PubChem CID 143475817) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene
PubChem CID143475817
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene
SMILESCOc1cc(Cl)cc(COS)c1
InChIInChI=1S/C8H9ClO2S/c1-10-8-3-6(5-11-12)2-7(9)4-8/h2-4,12H,5H2,1H3
InChIKeyMQTXOKVZDFVOIH-UHFFFAOYSA-N
XLogP2.71
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-5-methoxyphenyl)methanamine
CID 51063718
3-(3-chloro-5-methoxyphenyl)propan-1-ol
CID 117289609
1-(hydroperoxymethyl)-3,5-dimethoxybenzene
CID 89188233
1-chloro-4-(sulfanyloxymethyl)benzene
CID 171074513
6-methoxy-13-(methoxymethyl)tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,7,11,13-hexaene
CID 102246905
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
(3-chloro-5-methoxyphenyl)-trifluoroboranuide
CID 75487777
1-chloro-3-methoxy-5-methylselanylbenzene
CID 71747988
1-chloro-3-methoxy-5-methylsulfanylbenzene
CID 91881045
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
4-(3-chloro-5-methoxyphenyl)but-3-ene-1-thiol
CID 170478177

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene?
The IUPAC name of 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene (CID 143475817) is 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene.
What is the SMILES notation for 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene?
The canonical SMILES for 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene is COc1cc(Cl)cc(COS)c1.
What is the InChIKey of 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene?
The InChIKey is MQTXOKVZDFVOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-10-8-3-6(5-11-12)2-7(9)4-8/h2-4,12H,5H2,1H3.
What are the key properties of 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene?
1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene has a molecular weight of 204.68 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methoxy-5-(sulfanyloxymethyl)benzene is sourced from PubChem (CID 143475817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).