3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol

C10H12Cl2OS — CID 20523056

IUPAC3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol
SMILESCOc1cc(CCCS)cc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2OS/c1-13-9-6-7(3-2-4-14)5-8(11)10(9)12/h5-6,14H,2-4H2,1H3
InChIKeyBGZNXKIBGCLSFU-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.86
Rot. Bonds4

About 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol

3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol (PubChem CID 20523056) has the molecular formula C10H12Cl2OS and a molecular weight of 251.18 g/mol. Its IUPAC name is 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol
PubChem CID20523056
Molecular FormulaC10H12Cl2OS
Molecular Weight251.18 g/mol
Exact Mass250.00
IUPAC Name3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol
SMILESCOc1cc(CCCS)cc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2OS/c1-13-9-6-7(3-2-4-14)5-8(11)10(9)12/h5-6,14H,2-4H2,1H3
InChIKeyBGZNXKIBGCLSFU-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.86
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

3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
CID 82161696
4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328078
3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol
CID 131989797
1,2,3,4-tetrachloro-5-methoxybenzene
CID 13649
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
3-(5-chloro-2,3,4-trimethoxyphenyl)propane-1-thiol
CID 83925566
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020
3-(5-chloro-2-methoxy-3,6-dimethylphenyl)propane-1-thiol
CID 83940433
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
3,4-dichloro-5-methoxybenzaldehyde
CID 21483929
(3,4-dichloro-5-methoxyphenyl)boronic acid
CID 163201370

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol?
The IUPAC name of 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol (CID 20523056) is 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol?
The canonical SMILES for 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol is COc1cc(CCCS)cc(Cl)c1Cl.
What is the InChIKey of 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol?
The InChIKey is BGZNXKIBGCLSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2OS/c1-13-9-6-7(3-2-4-14)5-8(11)10(9)12/h5-6,14H,2-4H2,1H3.
What are the key properties of 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol?
3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol has a molecular weight of 251.18 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol is sourced from PubChem (CID 20523056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).