2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol

C14H18OS — CID 13171781

IUPAC2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol
SMILESCC(C)=C=C(Sc1ccccc1)C(C)(C)O
InChIInChI=1S/C14H18OS/c1-11(2)10-13(14(3,4)15)16-12-8-6-5-7-9-12/h5-9,15H,1-4H3
InChIKeyIKBISQBEKUNQRN-UHFFFAOYSA-N
MW234.36 g/mol
LogP4.00
Rot. Bonds3

About 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol

2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol (PubChem CID 13171781) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol.

Molecular Properties

Compound Name2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol
PubChem CID13171781
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol
SMILESCC(C)=C=C(Sc1ccccc1)C(C)(C)O
InChIInChI=1S/C14H18OS/c1-11(2)10-13(14(3,4)15)16-12-8-6-5-7-9-12/h5-9,15H,1-4H3
InChIKeyIKBISQBEKUNQRN-UHFFFAOYSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10080910
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2-Methyl-3-(phenylthio)-3,4-pentadien-2-ol
CID 373327
1-(4-Fluorophenyl)sulfanyl-2-methylpropan-2-ol
CID 60880310
4-Fluoro-2-methyl-3-phenylsulfanylbutan-2-ol
CID 13596561
3-(2-Fluorophenyl)sulfanylbut-3-en-2-ol
CID 155930877
2,7-Dimethyl-3-(phenylsulfanyl)-3-octen-5-yne-2,7-diol
CID 1727745
Phenylthio 4-methylpent-3-enoate
CID 549689
3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
2-Buten-1-ol, 3-methyl-4-(phenylthio)-, (E)-
CID 5367886
(Z)-2-methyl-4-phenylsulfanylbut-2-en-1-ol
CID 10130341
(E)-2-methyl-4-phenylsulfanylbut-3-en-2-ol
CID 10943381

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol?
The IUPAC name of 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol (CID 13171781) is 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol.
What is the SMILES notation for 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol?
The canonical SMILES for 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol is CC(C)=C=C(Sc1ccccc1)C(C)(C)O.
What is the InChIKey of 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol?
The InChIKey is IKBISQBEKUNQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-11(2)10-13(14(3,4)15)16-12-8-6-5-7-9-12/h5-9,15H,1-4H3.
What are the key properties of 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol?
2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol has a molecular weight of 234.36 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-phenylsulfanylhexa-3,4-dien-2-ol is sourced from PubChem (CID 13171781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).