(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene

C17H26S — CID 88941907

IUPAC(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene
SMILESC/C=C/C1=C(SC(C)C)/C(=C/C=C(C)C)CCC1
InChIInChI=1S/C17H26S/c1-6-8-15-9-7-10-16(12-11-13(2)3)17(15)18-14(4)5/h6,8,11-12,14H,7,9-10H2,1-5H3/b8-6+,16-12+
InChIKeyHRLZJVBCLGMFFR-YUDPATCQSA-N
MW262.46 g/mol
LogP6.03
Rot. Bonds4

About (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene

(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene (PubChem CID 88941907) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene.

Molecular Properties

Compound Name(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene
PubChem CID88941907
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Name(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene
SMILESC/C=C/C1=C(SC(C)C)/C(=C/C=C(C)C)CCC1
InChIInChI=1S/C17H26S/c1-6-8-15-9-7-10-16(12-11-13(2)3)17(15)18-14(4)5/h6,8,11-12,14H,7,9-10H2,1-5H3/b8-6+,16-12+
InChIKeyHRLZJVBCLGMFFR-YUDPATCQSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene?
The IUPAC name of (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene (CID 88941907) is (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene.
What is the SMILES notation for (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene?
The canonical SMILES for (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene is C/C=C/C1=C(SC(C)C)/C(=C/C=C(C)C)CCC1.
What is the InChIKey of (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene?
The InChIKey is HRLZJVBCLGMFFR-YUDPATCQSA-N. The full InChI is InChI=1S/C17H26S/c1-6-8-15-9-7-10-16(12-11-13(2)3)17(15)18-14(4)5/h6,8,11-12,14H,7,9-10H2,1-5H3/b8-6+,16-12+.
What are the key properties of (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene?
(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene has a molecular weight of 262.46 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene is sourced from PubChem (CID 88941907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).