3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol

C12H17ClOS — CID 131989797

IUPAC3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol
SMILESCC(C)Oc1cc(CCCS)ccc1Cl
InChIInChI=1S/C12H17ClOS/c1-9(2)14-12-8-10(4-3-7-15)5-6-11(12)13/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyDUTWGMRGVSDFBZ-UHFFFAOYSA-N
MW244.79 g/mol
LogP3.99
Rot. Bonds5

About 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol

3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol (PubChem CID 131989797) has the molecular formula C12H17ClOS and a molecular weight of 244.79 g/mol. Its IUPAC name is 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol
PubChem CID131989797
Molecular FormulaC12H17ClOS
Molecular Weight244.79 g/mol
Exact Mass244.07
IUPAC Name3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol
SMILESCC(C)Oc1cc(CCCS)ccc1Cl
InChIInChI=1S/C12H17ClOS/c1-9(2)14-12-8-10(4-3-7-15)5-6-11(12)13/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyDUTWGMRGVSDFBZ-UHFFFAOYSA-N
XLogP3.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 53.99
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-chloro-4-ethyl-2-propan-2-yloxybenzene;ethane
CID 143667993
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CID 20527968
2-chloro-4-[(4-chloro-3-propan-2-yloxyphenyl)methoxy]phenol
CID 150703031
3-(3,4-dichloro-5-methoxyphenyl)propane-1-thiol
CID 20523056
1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine
CID 163406015
3-(3-methyl-4-propan-2-yloxyphenyl)propan-1-amine
CID 95439952
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
CID 79697795
3-(3-amino-4-propan-2-ylphenyl)propane-1-thiol
CID 130271394
3-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866378
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
1-chloro-2-propan-2-yloxybenzene;ethane
CID 143368114

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol?
The IUPAC name of 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol (CID 131989797) is 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol.
What is the SMILES notation for 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol?
The canonical SMILES for 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol is CC(C)Oc1cc(CCCS)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol?
The InChIKey is DUTWGMRGVSDFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClOS/c1-9(2)14-12-8-10(4-3-7-15)5-6-11(12)13/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol?
3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol has a molecular weight of 244.79 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol is sourced from PubChem (CID 131989797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).