3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol

C17H20O3S2 — CID 19366830

IUPAC3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol
SMILESCOc1ccc(S(=O)(=O)C(CCS)Cc2ccccc2)cc1
InChIInChI=1S/C17H20O3S2/c1-20-15-7-9-16(10-8-15)22(18,19)17(11-12-21)13-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3
InChIKeyKMLHPTCEMLILLL-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.40
Rot. Bonds7

About 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol

3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol (PubChem CID 19366830) has the molecular formula C17H20O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol
PubChem CID19366830
Molecular FormulaC17H20O3S2
Molecular Weight336.48 g/mol
Exact Mass336.09
IUPAC Name3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol
SMILESCOc1ccc(S(=O)(=O)C(CCS)Cc2ccccc2)cc1
InChIInChI=1S/C17H20O3S2/c1-20-15-7-9-16(10-8-15)22(18,19)17(11-12-21)13-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3
InChIKeyKMLHPTCEMLILLL-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol (CID 19366830) is 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol is COc1ccc(S(=O)(=O)C(CCS)Cc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol?
The InChIKey is KMLHPTCEMLILLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S2/c1-20-15-7-9-16(10-8-15)22(18,19)17(11-12-21)13-14-5-3-2-4-6-14/h2-10,17,21H,11-13H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol?
3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol has a molecular weight of 336.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-4-phenylbutane-1-thiol is sourced from PubChem (CID 19366830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).