1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol

C12H18O2S2 — CID 90842092

IUPAC1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
SMILESCC(O)CSc1ccc(SCC(C)O)cc1
InChIInChI=1S/C12H18O2S2/c1-9(13)7-15-11-3-5-12(6-4-11)16-8-10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyVLIHXMFSMRCFSA-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.63
Rot. Bonds6

About 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol

1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol (PubChem CID 90842092) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
PubChem CID90842092
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol
SMILESCC(O)CSc1ccc(SCC(C)O)cc1
InChIInChI=1S/C12H18O2S2/c1-9(13)7-15-11-3-5-12(6-4-11)16-8-10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyVLIHXMFSMRCFSA-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol (CID 90842092) is 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol is CC(O)CSc1ccc(SCC(C)O)cc1.
What is the InChIKey of 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol?
The InChIKey is VLIHXMFSMRCFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-9(13)7-15-11-3-5-12(6-4-11)16-8-10(2)14/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol?
1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol has a molecular weight of 258.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropylsulfanyl)phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 90842092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).