(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'}

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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).