[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol

C12H16OS — CID 114473304

IUPAC[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol
SMILESC=C(C)CCSc1ccc(CO)cc1
InChIInChI=1S/C12H16OS/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,13H,1,7-9H2,2H3
InChIKeyNRZVUMINDCJKPL-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.24
Rot. Bonds5

About [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol

[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol (PubChem CID 114473304) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Name[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol
PubChem CID114473304
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol
SMILESC=C(C)CCSc1ccc(CO)cc1
InChIInChI=1S/C12H16OS/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,13H,1,7-9H2,2H3
InChIKeyNRZVUMINDCJKPL-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(Methylsulfanyl)phenyl]methanol
CID 592968
Thiochroman-4-ol
CID 375102
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
(2-Methanesulfonylphenyl)methanol
CID 22050773
(3-Methanesulfonylphenyl)methanol
CID 23549738
[2-(Phenylsulfanyl)phenyl]methanol
CID 12682368
(4-Sulfanylphenyl)methanol
CID 4677905
(4R)-3,4-dihydro-2H-1-benzothiopyran-4-ol
CID 7812615
1-Phenyl-2-(phenylsulfinyl)ethanol
CID 288472
{2-[Dimethyl(thiophen-2-yl)silyl]phenyl}methanol
CID 11242115
1-(4-Sulfanylphenyl)ethan-1-ol
CID 14388411
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol?
The IUPAC name of [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol (CID 114473304) is [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol.
What is the SMILES notation for [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol?
The canonical SMILES for [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol is C=C(C)CCSc1ccc(CO)cc1.
What is the InChIKey of [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol?
The InChIKey is NRZVUMINDCJKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10(2)7-8-14-12-5-3-11(9-13)4-6-12/h3-6,13H,1,7-9H2,2H3.
What are the key properties of [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol?
[4-(3-methylbut-3-enylsulfanyl)phenyl]methanol has a molecular weight of 208.33 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbut-3-enylsulfanyl)phenyl]methanol is sourced from PubChem (CID 114473304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).