3-chloro-4-(propan-2-ylsulfanylmethyl)phenol

C10H13ClOS — CID 117219843

IUPAC3-chloro-4-(propan-2-ylsulfanylmethyl)phenol
SMILESCC(C)SCc1ccc(O)cc1Cl
InChIInChI=1S/C10H13ClOS/c1-7(2)13-6-8-3-4-9(12)5-10(8)11/h3-5,7,12H,6H2,1-2H3
InChIKeyNQCKSHRZZPUPDP-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.69
Rot. Bonds3

About 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol

3-chloro-4-(propan-2-ylsulfanylmethyl)phenol (PubChem CID 117219843) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name3-chloro-4-(propan-2-ylsulfanylmethyl)phenol
PubChem CID117219843
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name3-chloro-4-(propan-2-ylsulfanylmethyl)phenol
SMILESCC(C)SCc1ccc(O)cc1Cl
InChIInChI=1S/C10H13ClOS/c1-7(2)13-6-8-3-4-9(12)5-10(8)11/h3-5,7,12H,6H2,1-2H3
InChIKeyNQCKSHRZZPUPDP-UHFFFAOYSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(propan-2-ylsulfanylmethyl)phenol
CID 117221430
3-chloro-4-[(dimethylamino)methyl]phenol
CID 58911429
2-[(2-chloro-4-methylphenyl)methylsulfanyl]propan-1-ol
CID 106865510
5-chloro-2-(propan-2-ylsulfanylmethyl)aniline
CID 62100769
1-propan-2-yl-3-(propan-2-ylsulfanylmethyl)indol-6-ol
CID 117179103
4-(aminomethyl)-3-chlorophenol;dihydrochloride
CID 133059883
3-chloro-4-prop-2-enylphenol
CID 70565458
3,5-dichloro-4-[2-(2-chloro-4-hydroxyphenyl)ethyl]phenol
CID 10686994
2-(propan-2-ylsulfanylmethyl)-1-benzofuran-5-ol
CID 117175993
3-chloro-4-[(4-hydroxyphenoxy)methyl]phenol
CID 117219716
1-(2-chloro-4-hydroxyphenyl)-2-methylpropan-1-one
CID 59682183
3-[(2,4-dichlorophenyl)methylsulfanyl]-1-(methylamino)butan-2-ol
CID 20572988

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol?
The IUPAC name of 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol (CID 117219843) is 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol.
What is the SMILES notation for 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol?
The canonical SMILES for 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol is CC(C)SCc1ccc(O)cc1Cl.
What is the InChIKey of 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol?
The InChIKey is NQCKSHRZZPUPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-7(2)13-6-8-3-4-9(12)5-10(8)11/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol?
3-chloro-4-(propan-2-ylsulfanylmethyl)phenol has a molecular weight of 216.73 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(propan-2-ylsulfanylmethyl)phenol is sourced from PubChem (CID 117219843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).