(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol

C12H14ClFOS — CID 97168653

IUPAC(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol
SMILESFc1cccc(Cl)c1C[C@H]1COCC[C@@H]1S
InChIInChI=1S/C12H14ClFOS/c13-10-2-1-3-11(14)9(10)6-8-7-15-5-4-12(8)16/h1-3,8,12,16H,4-7H2/t8-,12-/m0/s1
InChIKeyMQFLAMQLXUSITE-UFBFGSQYSA-N
MW260.76 g/mol
LogP3.36
Rot. Bonds2

About (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol

(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol (PubChem CID 97168653) has the molecular formula C12H14ClFOS and a molecular weight of 260.76 g/mol. Its IUPAC name is (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol.

Molecular Properties

Compound Name(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol
PubChem CID97168653
Molecular FormulaC12H14ClFOS
Molecular Weight260.76 g/mol
Exact Mass260.04
IUPAC Name(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol
SMILESFc1cccc(Cl)c1C[C@H]1COCC[C@@H]1S
InChIInChI=1S/C12H14ClFOS/c13-10-2-1-3-11(14)9(10)6-8-7-15-5-4-12(8)16/h1-3,8,12,16H,4-7H2/t8-,12-/m0/s1
InChIKeyMQFLAMQLXUSITE-UFBFGSQYSA-N
XLogP3.36
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol 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

(3S,4S)-3-[(2-chlorophenyl)methyl]oxane-4-thiol
CID 97169917
4-chloro-3-[(2,6-dichlorophenyl)methyl]oxane
CID 106471526
(3R,4S)-3-[(4-chlorophenyl)methyl]oxane-4-thiol
CID 97169900
(3R,4R)-3-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175144
2-[(2-chloro-6-fluorophenyl)methyl]oxirane
CID 87314733
(3S,4S)-3-[(2,4-dichlorophenyl)methyl]oxane-4-thiol
CID 97169905
2-[(2-chloro-6-fluorophenyl)methyl]cyclobutan-1-amine
CID 81014810
3-[(2-chloro-6-fluorophenyl)methyl]morpholine
CID 82288651
2-[(3-bromo-2-methylcyclopentyl)methyl]-1-chloro-3-fluorobenzene
CID 64909046
1-chloro-2-[(3-chloro-2-methylcyclopentyl)methyl]-3-fluorobenzene
CID 64907735
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177512
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane
CID 114241696

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol?
The IUPAC name of (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol (CID 97168653) is (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol.
What is the SMILES notation for (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol?
The canonical SMILES for (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol is Fc1cccc(Cl)c1C[C@H]1COCC[C@@H]1S.
What is the InChIKey of (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol?
The InChIKey is MQFLAMQLXUSITE-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H14ClFOS/c13-10-2-1-3-11(14)9(10)6-8-7-15-5-4-12(8)16/h1-3,8,12,16H,4-7H2/t8-,12-/m0/s1.
What are the key properties of (3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol?
(3S,4S)-3-[(2-chloro-6-fluorophenyl)methyl]oxane-4-thiol has a molecular weight of 260.76 g/mol, XLogP of 3.36, 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-chloro-6-fluorophenyl)methyl]oxane-4-thiol is sourced from PubChem (CID 97168653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).