4,5-dichloro-2-propoxybenzenethiol

C9H10Cl2OS — CID 91874244

IUPAC4,5-dichloro-2-propoxybenzenethiol
SMILESCCCOc1cc(Cl)c(Cl)cc1S
InChIInChI=1S/C9H10Cl2OS/c1-2-3-12-8-4-6(10)7(11)5-9(8)13/h4-5,13H,2-3H2,1H3
InChIKeyCOBQJIVHNJJPAA-UHFFFAOYSA-N
MW237.15 g/mol
LogP4.07
Rot. Bonds3

About 4,5-dichloro-2-propoxybenzenethiol

4,5-dichloro-2-propoxybenzenethiol (PubChem CID 91874244) has the molecular formula C9H10Cl2OS and a molecular weight of 237.15 g/mol. Its IUPAC name is 4,5-dichloro-2-propoxybenzenethiol.

Molecular Properties

Compound Name4,5-dichloro-2-propoxybenzenethiol
PubChem CID91874244
Molecular FormulaC9H10Cl2OS
Molecular Weight237.15 g/mol
Exact Mass235.98
IUPAC Name4,5-dichloro-2-propoxybenzenethiol
SMILESCCCOc1cc(Cl)c(Cl)cc1S
InChIInChI=1S/C9H10Cl2OS/c1-2-3-12-8-4-6(10)7(11)5-9(8)13/h4-5,13H,2-3H2,1H3
InChIKeyCOBQJIVHNJJPAA-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-chloro-1-propoxy-4-propylbenzene;ethane
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1-bromo-2-chloro-5-fluoro-4-propoxybenzene
CID 163198209
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
5-chloro-3-methoxy-2-propoxybenzenethiol
CID 91874262
1-(4-chloro-2,5-dipropoxyphenyl)ethanamine
CID 82551629
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
CID 174570347
CID 174570347
3,4-dipropoxybenzenethiol
CID 28939740
2,3,6,7-tetrapropoxyanthracene
CID 102343273
3-chloro-5-methyl-2-propoxypyridine
CID 58571259
1,2-dichloro-3-methyl-4-propoxybenzene
CID 156723250

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-propoxybenzenethiol?
The IUPAC name of 4,5-dichloro-2-propoxybenzenethiol (CID 91874244) is 4,5-dichloro-2-propoxybenzenethiol.
What is the SMILES notation for 4,5-dichloro-2-propoxybenzenethiol?
The canonical SMILES for 4,5-dichloro-2-propoxybenzenethiol is CCCOc1cc(Cl)c(Cl)cc1S.
What is the InChIKey of 4,5-dichloro-2-propoxybenzenethiol?
The InChIKey is COBQJIVHNJJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2OS/c1-2-3-12-8-4-6(10)7(11)5-9(8)13/h4-5,13H,2-3H2,1H3.
What are the key properties of 4,5-dichloro-2-propoxybenzenethiol?
4,5-dichloro-2-propoxybenzenethiol has a molecular weight of 237.15 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-propoxybenzenethiol is sourced from PubChem (CID 91874244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).