(1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol

C17H20O3S — CID 102180090

IUPAC(1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol
SMILESC=C(S(=O)c1ccc(C)cc1)C(C)(C)[C@H](O)c1ccco1
InChIInChI=1S/C17H20O3S/c1-12-7-9-14(10-8-12)21(19)13(2)17(3,4)16(18)15-6-5-11-20-15/h5-11,16,18H,2H2,1,3-4H3/t16-,21?/m1/s1
InChIKeyYAXCISZTIPCFAJ-UJONTBEJSA-N
MW304.41 g/mol
LogP3.97
Rot. Bonds5

About (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol

(1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol (PubChem CID 102180090) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol
PubChem CID102180090
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol
SMILESC=C(S(=O)c1ccc(C)cc1)C(C)(C)[C@H](O)c1ccco1
InChIInChI=1S/C17H20O3S/c1-12-7-9-14(10-8-12)21(19)13(2)17(3,4)16(18)15-6-5-11-20-15/h5-11,16,18H,2H2,1,3-4H3/t16-,21?/m1/s1
InChIKeyYAXCISZTIPCFAJ-UJONTBEJSA-N
XLogP3.97
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol?
The IUPAC name of (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol (CID 102180090) is (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol.
What is the SMILES notation for (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol?
The canonical SMILES for (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol is C=C(S(=O)c1ccc(C)cc1)C(C)(C)[C@H](O)c1ccco1.
What is the InChIKey of (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol?
The InChIKey is YAXCISZTIPCFAJ-UJONTBEJSA-N. The full InChI is InChI=1S/C17H20O3S/c1-12-7-9-14(10-8-12)21(19)13(2)17(3,4)16(18)15-6-5-11-20-15/h5-11,16,18H,2H2,1,3-4H3/t16-,21?/m1/s1.
What are the key properties of (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol?
(1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol has a molecular weight of 304.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(furan-2-yl)-2,2-dimethyl-3-(4-methylphenyl)sulfinylbut-3-en-1-ol is sourced from PubChem (CID 102180090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).