ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene

C14H22S — CID 177195122

IUPACethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene
SMILESCC.CC/C=C(\C)Sc1ccccc1C
InChIInChI=1S/C12H16S.C2H6/c1-4-7-11(3)13-12-9-6-5-8-10(12)2;1-2/h5-9H,4H2,1-3H3;1-2H3/b11-7+;
InChIKeyXITMOFIVMFSJCH-RVDQCCQOSA-N
MW222.40 g/mol
LogP5.43
Rot. Bonds3

About ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene

ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene (PubChem CID 177195122) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene
PubChem CID177195122
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Nameethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene
SMILESCC.CC/C=C(\C)Sc1ccccc1C
InChIInChI=1S/C12H16S.C2H6/c1-4-7-11(3)13-12-9-6-5-8-10(12)2;1-2/h5-9H,4H2,1-3H3;1-2H3/b11-7+;
InChIKeyXITMOFIVMFSJCH-RVDQCCQOSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene?
The IUPAC name of ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene (CID 177195122) is ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene is CC.CC/C=C(\C)Sc1ccccc1C.
What is the InChIKey of ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene?
The InChIKey is XITMOFIVMFSJCH-RVDQCCQOSA-N. The full InChI is InChI=1S/C12H16S.C2H6/c1-4-7-11(3)13-12-9-6-5-8-10(12)2;1-2/h5-9H,4H2,1-3H3;1-2H3/b11-7+;.
What are the key properties of ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene?
ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene has a molecular weight of 222.40 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[(E)-pent-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 177195122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).