(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol

C10H12Cl2O2S — CID 97049217

IUPAC(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@H](O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12Cl2O2S/c11-9-2-1-7(3-10(9)12)5-15-6-8(14)4-13/h1-3,8,13-14H,4-6H2/t8-/m0/s1
InChIKeyXWTWOORCNNLVOU-QMMMGPOBSA-N
MW267.18 g/mol
LogP2.58
Rot. Bonds5

About (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol

(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol (PubChem CID 97049217) has the molecular formula C10H12Cl2O2S and a molecular weight of 267.18 g/mol. Its IUPAC name is (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
PubChem CID97049217
Molecular FormulaC10H12Cl2O2S
Molecular Weight267.18 g/mol
Exact Mass265.99
IUPAC Name(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@H](O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H12Cl2O2S/c11-9-2-1-7(3-10(9)12)5-15-6-8(14)4-13/h1-3,8,13-14H,4-6H2/t8-/m0/s1
InChIKeyXWTWOORCNNLVOU-QMMMGPOBSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dichlorophenyl)methylsulfanyl]propane-1,2-diol
CID 84585786
1-(3,4-dichlorophenyl)-3-ethylsulfanylpropan-2-ol
CID 65130613
[4-(2,3-dihydroxypropylsulfanylmethyl)phenyl]sulfanium
CID 143928964
3-[(4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 78912115
3-[(3-amino-4-bromophenyl)methylsulfanyl]propane-1,2-diol
CID 115558397
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propane-1,2-diol
CID 79682663
(2S)-3-[(2-chloro-6-fluorophenyl)methylsulfanyl]propane-1,2-diol
CID 97049241
3-(furan-3-ylmethylsulfanyl)propane-1,2-diol
CID 83171742
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
1-(3,4-dichlorophenyl)-4,4-dimethylpentan-2-ol
CID 63046678

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol (CID 97049217) is (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol is OC[C@H](O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is XWTWOORCNNLVOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12Cl2O2S/c11-9-2-1-7(3-10(9)12)5-15-6-8(14)4-13/h1-3,8,13-14H,4-6H2/t8-/m0/s1.
What are the key properties of (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol?
(2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 267.18 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3,4-dichlorophenyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97049217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).