(1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate

C15H16S2 — CID 174374082

IUPAC(1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate
SMILESCCC1(SC(=S)c2ccccc2)C=CC=CC1
InChIInChI=1S/C15H16S2/c1-2-15(11-7-4-8-12-15)17-14(16)13-9-5-3-6-10-13/h3-11H,2,12H2,1H3
InChIKeyFEDIHIAARGPGNB-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.76
Rot. Bonds3

About (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate

(1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate (PubChem CID 174374082) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate.

Molecular Properties

Compound Name(1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate
PubChem CID174374082
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name(1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate
SMILESCCC1(SC(=S)c2ccccc2)C=CC=CC1
InChIInChI=1S/C15H16S2/c1-2-15(11-7-4-8-12-15)17-14(16)13-9-5-3-6-10-13/h3-11H,2,12H2,1H3
InChIKeyFEDIHIAARGPGNB-UHFFFAOYSA-N
XLogP4.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethylcyclohexa-2,4-dien-1-yl) 2-phenylpropanedithioate
CID 174908253
ethyl benzenecarbodithioate
CID 578579
(1-ethylcyclohexa-2,4-dien-1-yl)benzene;methanamine
CID 174888236
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
oxiran-2-ylmethyl benzenecarbodithioate
CID 155725175
[1-(dimethoxymethyl)cyclohexa-2,4-dien-1-yl]oxybenzene
CID 68786800
ethane;methyl benzenecarbodithioate
CID 144606812
(1-methylcyclohexa-2,4-dien-1-yl)-phenylmethanol
CID 71773988
(R)-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-phenylmethanol
CID 97049928
S-(benzenecarbonothioyl) propanethioate
CID 155123934
butyl benzenecarbodithioate
CID 578502
1-(1-methylcyclohexa-2,4-dien-1-yl)propan-2-ylbenzene
CID 151613800

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate?
The IUPAC name of (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate (CID 174374082) is (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate.
What is the SMILES notation for (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate?
The canonical SMILES for (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate is CCC1(SC(=S)c2ccccc2)C=CC=CC1.
What is the InChIKey of (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate?
The InChIKey is FEDIHIAARGPGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S2/c1-2-15(11-7-4-8-12-15)17-14(16)13-9-5-3-6-10-13/h3-11H,2,12H2,1H3.
What are the key properties of (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate?
(1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate has a molecular weight of 260.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexa-2,4-dien-1-yl) benzenecarbodithioate is sourced from PubChem (CID 174374082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).