1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione

C9H8Cl2OS — CID 174744107

IUPAC1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione
SMILESCC(=S)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2OS/c1-5(13)9(12)6-2-3-7(10)8(11)4-6/h2-4,9,12H,1H3
InChIKeyFPTXOULUVXMVIY-UHFFFAOYSA-N
MW235.14 g/mol
LogP3.42
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione

1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione (PubChem CID 174744107) has the molecular formula C9H8Cl2OS and a molecular weight of 235.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione
PubChem CID174744107
Molecular FormulaC9H8Cl2OS
Molecular Weight235.14 g/mol
Exact Mass233.97
IUPAC Name1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione
SMILESCC(=S)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2OS/c1-5(13)9(12)6-2-3-7(10)8(11)4-6/h2-4,9,12H,1H3
InChIKeyFPTXOULUVXMVIY-UHFFFAOYSA-N
XLogP3.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-methylbutane-1,2-diol
CID 103456454
1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
CID 79191000
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
2-(3,4-dichlorophenyl)-N',2-dihydroxyethanimidamide;hydrochloride
CID 5493104
(1S,2R)-2-amino-1-(3,4-dichlorophenyl)propan-1-ol
CID 28743731
(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275
CID 87727172
CID 87727172
1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
CID 159143973
1-(3,4-dichlorophenyl)-3-ethylpentane-1,2-diol
CID 103459672
(2R)-2-(3,4-dichlorophenyl)propan-1-ol
CID 97044410
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione?
The IUPAC name of 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione (CID 174744107) is 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione is CC(=S)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione?
The InChIKey is FPTXOULUVXMVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2OS/c1-5(13)9(12)6-2-3-7(10)8(11)4-6/h2-4,9,12H,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione?
1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione has a molecular weight of 235.14 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione is sourced from PubChem (CID 174744107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).