[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid

C16H23NO3S2 — CID 90405693

IUPAC[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid
SMILESO=C(O)NCCC(O)c1cccc(SCC2CCSCC2)c1
InChIInChI=1S/C16H23NO3S2/c18-15(4-7-17-16(19)20)13-2-1-3-14(10-13)22-11-12-5-8-21-9-6-12/h1-3,10,12,15,17-18H,4-9,11H2,(H,19,20)
InChIKeyXQTNWIMFEVPJSB-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.61
Rot. Bonds7

About [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid

[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid (PubChem CID 90405693) has the molecular formula C16H23NO3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid
PubChem CID90405693
Molecular FormulaC16H23NO3S2
Molecular Weight341.50 g/mol
Exact Mass341.11
IUPAC Name[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid
SMILESO=C(O)NCCC(O)c1cccc(SCC2CCSCC2)c1
InChIInChI=1S/C16H23NO3S2/c18-15(4-7-17-16(19)20)13-2-1-3-14(10-13)22-11-12-5-8-21-9-6-12/h1-3,10,12,15,17-18H,4-9,11H2,(H,19,20)
InChIKeyXQTNWIMFEVPJSB-UHFFFAOYSA-N
XLogP3.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid?
The IUPAC name of [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid (CID 90405693) is [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid?
The canonical SMILES for [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid is O=C(O)NCCC(O)c1cccc(SCC2CCSCC2)c1.
What is the InChIKey of [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid?
The InChIKey is XQTNWIMFEVPJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S2/c18-15(4-7-17-16(19)20)13-2-1-3-14(10-13)22-11-12-5-8-21-9-6-12/h1-3,10,12,15,17-18H,4-9,11H2,(H,19,20).
What are the key properties of [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid?
[3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid has a molecular weight of 341.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[3-(thian-4-ylmethylsulfanyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 90405693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).