4-[methoxy(phenylsulfanyl)methyl]thian-4-ol

C13H18O2S2 — CID 10802014

IUPAC4-[methoxy(phenylsulfanyl)methyl]thian-4-ol
SMILESCOC(Sc1ccccc1)C1(O)CCSCC1
InChIInChI=1S/C13H18O2S2/c1-15-12(13(14)7-9-16-10-8-13)17-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyDTNOYDZGYWJKIG-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.01
Rot. Bonds4

About 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol

4-[methoxy(phenylsulfanyl)methyl]thian-4-ol (PubChem CID 10802014) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol.

Molecular Properties

Compound Name4-[methoxy(phenylsulfanyl)methyl]thian-4-ol
PubChem CID10802014
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name4-[methoxy(phenylsulfanyl)methyl]thian-4-ol
SMILESCOC(Sc1ccccc1)C1(O)CCSCC1
InChIInChI=1S/C13H18O2S2/c1-15-12(13(14)7-9-16-10-8-13)17-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3
InChIKeyDTNOYDZGYWJKIG-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylsulfanyl)-3-[(propan-2-yl)oxy]propan-2-ol
CID 60670968
1-Ethoxy-3-phenylsulfanylpropan-2-ol
CID 2953136
4-[Methoxy(phenylsulfanyl)methyl]oxan-4-ol
CID 10800955
2-[(4-Fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
CID 163489041
[(3S,4S,6S)-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxan-2-yl]methanol
CID 174062838
Phenyl 1-Thio-alpha-L-rhamnopyranoside
CID 11021499
Phenyl 1-thio-beta-l-fucopyranoside
CID 54499710
2,3-Dimethyl-1,4-bis(phenylsulfanyl)butane-2,3-diol
CID 59467555
3-[Methoxy(phenylsulfanyl)methyl]thiolan-3-ol
CID 10825000
(2S,3S,4S,5R,6S)-5-methoxy-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 11300216
1-[(Benzenesulfonyl)(methoxy)methyl]cyclohexan-1-ol
CID 13215962
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217

Frequently Asked Questions

What is the IUPAC name of 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol?
The IUPAC name of 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol (CID 10802014) is 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol.
What is the SMILES notation for 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol?
The canonical SMILES for 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol is COC(Sc1ccccc1)C1(O)CCSCC1.
What is the InChIKey of 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol?
The InChIKey is DTNOYDZGYWJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-15-12(13(14)7-9-16-10-8-13)17-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3.
What are the key properties of 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol?
4-[methoxy(phenylsulfanyl)methyl]thian-4-ol has a molecular weight of 270.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxy(phenylsulfanyl)methyl]thian-4-ol is sourced from PubChem (CID 10802014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).