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

C12H15ClOS — CID 97169917

IUPAC(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol
SMILESS[C@H]1CCOC[C@@H]1Cc1ccccc1Cl
InChIInChI=1S/C12H15ClOS/c13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)15/h1-4,10,12,15H,5-8H2/t10-,12-/m0/s1
InChIKeyILXZEXDAGKGBDD-JQWIXIFHSA-N
MW242.77 g/mol
LogP3.22
Rot. Bonds2

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

(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol (PubChem CID 97169917) has the molecular formula C12H15ClOS and a molecular weight of 242.77 g/mol. Its IUPAC name is (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol.

Molecular Properties

Compound Name(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol
PubChem CID97169917
Molecular FormulaC12H15ClOS
Molecular Weight242.77 g/mol
Exact Mass242.05
IUPAC Name(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol
SMILESS[C@H]1CCOC[C@@H]1Cc1ccccc1Cl
InChIInChI=1S/C12H15ClOS/c13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)15/h1-4,10,12,15H,5-8H2/t10-,12-/m0/s1
InChIKeyILXZEXDAGKGBDD-JQWIXIFHSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 53.22
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

(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
CID 97169905
3-[(2-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648111
3-[(2-chlorophenyl)methyl]-N-cyclopropyloxan-4-amine
CID 71646485
(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol
CID 97168653
3-[(2-chlorophenyl)methyl]oxane-4-sulfonamide
CID 71649235
(3R,4S)-3-[(4-chlorophenyl)methyl]oxane-4-thiol
CID 97169900
3-[(4-bromophenyl)methyl]oxane-4-thiol
CID 71650221
4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
CID 97169893
4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
CID 106471526
1-chloro-2-[(4-methylcyclohexyl)methyl]benzene
CID 71050901
3-[(2-bromophenyl)methyl]oxan-4-ol
CID 106471230
1-chloro-2-(cyclohexylmethyl)benzene
CID 54348768

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol?
The IUPAC name of (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol (CID 97169917) is (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol.
What is the SMILES notation for (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol?
The canonical SMILES for (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol is S[C@H]1CCOC[C@@H]1Cc1ccccc1Cl.
What is the InChIKey of (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol?
The InChIKey is ILXZEXDAGKGBDD-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15ClOS/c13-11-4-2-1-3-9(11)7-10-8-14-6-5-12(10)15/h1-4,10,12,15H,5-8H2/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol?
(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol has a molecular weight of 242.77 g/mol, XLogP of 3.22, 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-chlorophenyl)methyl]oxane-4-thiol is sourced from PubChem (CID 97169917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).