1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane

C16H28S — CID 134834821

IUPAC1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane
SMILESCCCC=CSC=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28S/c1-5-6-7-12-17-13-14-8-10-15(11-9-14)16(2,3)4/h7,12-13,15H,5-6,8-11H2,1-4H3/b12-7?,14-13-
InChIKeyKKAZHJQOWWLJDH-VHJYLTEMSA-N
MW252.47 g/mol
LogP6.15
Rot. Bonds4

About 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane

1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane (PubChem CID 134834821) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane
PubChem CID134834821
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane
SMILESCCCC=CSC=C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28S/c1-5-6-7-12-17-13-14-8-10-15(11-9-14)16(2,3)4/h7,12-13,15H,5-6,8-11H2,1-4H3/b12-7?,14-13-
InChIKeyKKAZHJQOWWLJDH-VHJYLTEMSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane?
The IUPAC name of 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane (CID 134834821) is 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane is CCCC=CSC=C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane?
The InChIKey is KKAZHJQOWWLJDH-VHJYLTEMSA-N. The full InChI is InChI=1S/C16H28S/c1-5-6-7-12-17-13-14-8-10-15(11-9-14)16(2,3)4/h7,12-13,15H,5-6,8-11H2,1-4H3/b12-7?,14-13-.
What are the key properties of 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane?
1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane has a molecular weight of 252.47 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(pent-1-enylsulfanylmethylidene)cyclohexane is sourced from PubChem (CID 134834821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).