1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane

C25H34OS — CID 142936187

IUPAC1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane
SMILESC=CCC1CCCC(OSC(C)(C)C)C1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H24OS.C12H10/c1-5-7-11-8-6-9-12(10-11)14-15-13(2,3)4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h5,11-12H,1,6-10H2,2-4H3;1-10H
InChIKeyDPKTYTTWZCQEGJ-UHFFFAOYSA-N
MW382.61 g/mol
LogP7.94
Rot. Bonds5

About 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane

1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane (PubChem CID 142936187) has the molecular formula C25H34OS and a molecular weight of 382.61 g/mol. Its IUPAC name is 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane.

Molecular Properties

Compound Name1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane
PubChem CID142936187
Molecular FormulaC25H34OS
Molecular Weight382.61 g/mol
Exact Mass382.23
IUPAC Name1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane
SMILESC=CCC1CCCC(OSC(C)(C)C)C1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H24OS.C12H10/c1-5-7-11-8-6-9-12(10-11)14-15-13(2,3)4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h5,11-12H,1,6-10H2,2-4H3;1-10H
InChIKeyDPKTYTTWZCQEGJ-UHFFFAOYSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2-Methoxy-1-phenylpropyl)benzene
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CID 12284388
(4-Methoxycyclohexyl)benzene
CID 13808114
Methylphenyl-pentylether
CID 21753763
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alpha-Methyl-beta-phenylbenzeneethanol methanesulfonate
CID 147452
1-[4-(Methoxymethyl)cyclohexyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 13742657
1-[4-(2-Fluoroethyl)cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
CID 18344033

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane?
The IUPAC name of 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane (CID 142936187) is 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane.
What is the SMILES notation for 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane?
The canonical SMILES for 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane is C=CCC1CCCC(OSC(C)(C)C)C1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane?
The InChIKey is DPKTYTTWZCQEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS.C12H10/c1-5-7-11-8-6-9-12(10-11)14-15-13(2,3)4;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h5,11-12H,1,6-10H2,2-4H3;1-10H.
What are the key properties of 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane?
1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane has a molecular weight of 382.61 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1-tert-butylsulfanyloxy-3-prop-2-enylcyclohexane is sourced from PubChem (CID 142936187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).