(E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile

C22H21NOS — CID 62706070

IUPAC(E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile
SMILESC#CC[C@](C#N)(C/C=C/C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NOS/c1-4-6-16-22(17-23,15-5-2)20-9-7-8-10-21(20)25(24)19-13-11-18(3)12-14-19/h2,4,6-14H,15-16H2,1,3H3/b6-4+/t22-,25+/m1/s1
InChIKeyVSGRGWIKXIEIKM-SSRMYNBESA-N
MW347.48 g/mol
LogP4.91
Rot. Bonds6

About (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile

(E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile (PubChem CID 62706070) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile.

Molecular Properties

Compound Name(E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile
PubChem CID62706070
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name(E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile
SMILESC#CC[C@](C#N)(C/C=C/C)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C22H21NOS/c1-4-6-16-22(17-23,15-5-2)20-9-7-8-10-21(20)25(24)19-13-11-18(3)12-14-19/h2,4,6-14H,15-16H2,1,3H3/b6-4+/t22-,25+/m1/s1
InChIKeyVSGRGWIKXIEIKM-SSRMYNBESA-N
XLogP4.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile?
The IUPAC name of (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile (CID 62706070) is (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile.
What is the SMILES notation for (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile?
The canonical SMILES for (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile is C#CC[C@](C#N)(C/C=C/C)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile?
The InChIKey is VSGRGWIKXIEIKM-SSRMYNBESA-N. The full InChI is InChI=1S/C22H21NOS/c1-4-6-16-22(17-23,15-5-2)20-9-7-8-10-21(20)25(24)19-13-11-18(3)12-14-19/h2,4,6-14H,15-16H2,1,3H3/b6-4+/t22-,25+/m1/s1.
What are the key properties of (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile?
(E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile has a molecular weight of 347.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-prop-2-ynylhex-4-enenitrile is sourced from PubChem (CID 62706070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).