3-benzylsulfanyl-2-methylbut-3-en-2-ol

C12H16OS — CID 13115303

IUPAC3-benzylsulfanyl-2-methylbut-3-en-2-ol
SMILESC=C(SCc1ccccc1)C(C)(C)O
InChIInChI=1S/C12H16OS/c1-10(12(2,3)13)14-9-11-7-5-4-6-8-11/h4-8,13H,1,9H2,2-3H3
InChIKeyKDZMYTWSPDVWRP-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.20
Rot. Bonds4

About 3-benzylsulfanyl-2-methylbut-3-en-2-ol

3-benzylsulfanyl-2-methylbut-3-en-2-ol (PubChem CID 13115303) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-methylbut-3-en-2-ol.

Molecular Properties

Compound Name3-benzylsulfanyl-2-methylbut-3-en-2-ol
PubChem CID13115303
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name3-benzylsulfanyl-2-methylbut-3-en-2-ol
SMILESC=C(SCc1ccccc1)C(C)(C)O
InChIInChI=1S/C12H16OS/c1-10(12(2,3)13)14-9-11-7-5-4-6-8-11/h4-8,13H,1,9H2,2-3H3
InChIKeyKDZMYTWSPDVWRP-UHFFFAOYSA-N
XLogP3.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
1-(Benzylthio)acetone
CID 82472
2-(Benzylthio)ethanol
CID 77486
((Ethylthio)methyl)benzene
CID 80431
S-benzyl ethanethioate
CID 10920881
2-((2-Phenylethyl)thio)ethanol
CID 19605
1-Penten-3-ol, 3-methyl-1-phenyl-
CID 112474
(Butane-1-sulfinylmethyl)-benzene
CID 3110884
1-Penten-3-ol, 3-methyl-1-phenyl-, (1Z)-
CID 6450402
Methanol, [(phenylmethyl)thio]-
CID 259512
Isopropyl benzyl sulfide
CID 525513
Benzyltert-butylsulfoxide
CID 561147

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-methylbut-3-en-2-ol?
The IUPAC name of 3-benzylsulfanyl-2-methylbut-3-en-2-ol (CID 13115303) is 3-benzylsulfanyl-2-methylbut-3-en-2-ol.
What is the SMILES notation for 3-benzylsulfanyl-2-methylbut-3-en-2-ol?
The canonical SMILES for 3-benzylsulfanyl-2-methylbut-3-en-2-ol is C=C(SCc1ccccc1)C(C)(C)O.
What is the InChIKey of 3-benzylsulfanyl-2-methylbut-3-en-2-ol?
The InChIKey is KDZMYTWSPDVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-10(12(2,3)13)14-9-11-7-5-4-6-8-11/h4-8,13H,1,9H2,2-3H3.
What are the key properties of 3-benzylsulfanyl-2-methylbut-3-en-2-ol?
3-benzylsulfanyl-2-methylbut-3-en-2-ol has a molecular weight of 208.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-methylbut-3-en-2-ol is sourced from PubChem (CID 13115303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).