S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate

C10H11ClO2S2 — CID 123279621

IUPACS-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)SS
InChIInChI=1S/C10H11ClO2S2/c1-10(2,9(12)15-14)13-8-5-3-7(11)4-6-8/h3-6,14H,1-2H3
InChIKeyXFUXRWKJDCVOAP-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.60
Rot. Bonds3

About S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate

S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate (PubChem CID 123279621) has the molecular formula C10H11ClO2S2 and a molecular weight of 262.78 g/mol. Its IUPAC name is S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate.

Molecular Properties

Compound NameS-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
PubChem CID123279621
Molecular FormulaC10H11ClO2S2
Molecular Weight262.78 g/mol
Exact Mass261.99
IUPAC NameS-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)SS
InChIInChI=1S/C10H11ClO2S2/c1-10(2,9(12)15-14)13-8-5-3-7(11)4-6-8/h3-6,14H,1-2H3
InChIKeyXFUXRWKJDCVOAP-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-2-methylpropanamide
CID 2597715
N'-[2-(4-chlorophenoxy)-2-methylpropanoyl]-4-methylbenzohydrazide
CID 4812516

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate?
The IUPAC name of S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate (CID 123279621) is S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate.
What is the SMILES notation for S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate?
The canonical SMILES for S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate is CC(C)(Oc1ccc(Cl)cc1)C(=O)SS.
What is the InChIKey of S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate?
The InChIKey is XFUXRWKJDCVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S2/c1-10(2,9(12)15-14)13-8-5-3-7(11)4-6-8/h3-6,14H,1-2H3.
What are the key properties of S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate?
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate has a molecular weight of 262.78 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate is sourced from PubChem (CID 123279621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).