(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol

C12H14Cl2OS — CID 97169905

IUPAC(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
SMILESS[C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2OS/c13-10-2-1-8(11(14)6-10)5-9-7-15-4-3-12(9)16/h1-2,6,9,12,16H,3-5,7H2/t9-,12-/m0/s1
InChIKeyPHOMULVILGYNCH-CABZTGNLSA-N
MW277.22 g/mol
LogP3.87
Rot. Bonds2

About (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol

(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol (PubChem CID 97169905) has the molecular formula C12H14Cl2OS and a molecular weight of 277.22 g/mol. Its IUPAC name is (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol.

Molecular Properties

Compound Name(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
PubChem CID97169905
Molecular FormulaC12H14Cl2OS
Molecular Weight277.22 g/mol
Exact Mass276.01
IUPAC Name(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
SMILESS[C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2OS/c13-10-2-1-8(11(14)6-10)5-9-7-15-4-3-12(9)16/h1-2,6,9,12,16H,3-5,7H2/t9-,12-/m0/s1
InChIKeyPHOMULVILGYNCH-CABZTGNLSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol?
The IUPAC name of (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol (CID 97169905) is (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol.
What is the SMILES notation for (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol?
The canonical SMILES for (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol is S[C@H]1CCOC[C@@H]1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol?
The InChIKey is PHOMULVILGYNCH-CABZTGNLSA-N. The full InChI is InChI=1S/C12H14Cl2OS/c13-10-2-1-8(11(14)6-10)5-9-7-15-4-3-12(9)16/h1-2,6,9,12,16H,3-5,7H2/t9-,12-/m0/s1.
What are the key properties of (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol?
(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol has a molecular weight of 277.22 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol is sourced from PubChem (CID 97169905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).