2-ethylbenzene-1,4-dithiol;propane

C11H18S2 — CID 142232645

IUPAC2-ethylbenzene-1,4-dithiol;propane
SMILESCCC.CCc1cc(S)ccc1S
InChIInChI=1S/C8H10S2.C3H8/c1-2-6-5-7(9)3-4-8(6)10;1-3-2/h3-5,9-10H,2H2,1H3;3H2,1-2H3
InChIKeyRLUNNLBBCVKSFH-UHFFFAOYSA-N
MW214.40 g/mol
LogP4.24
Rot. Bonds1

About 2-ethylbenzene-1,4-dithiol;propane

2-ethylbenzene-1,4-dithiol;propane (PubChem CID 142232645) has the molecular formula C11H18S2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 2-ethylbenzene-1,4-dithiol;propane.

Molecular Properties

Compound Name2-ethylbenzene-1,4-dithiol;propane
PubChem CID142232645
Molecular FormulaC11H18S2
Molecular Weight214.40 g/mol
Exact Mass214.08
IUPAC Name2-ethylbenzene-1,4-dithiol;propane
SMILESCCC.CCc1cc(S)ccc1S
InChIInChI=1S/C8H10S2.C3H8/c1-2-6-5-7(9)3-4-8(6)10;1-3-2/h3-5,9-10H,2H2,1H3;3H2,1-2H3
InChIKeyRLUNNLBBCVKSFH-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylbenzene-1,4-dithiol
CID 67232753
3-ethyl-4-fluorobenzenethiol
CID 91874078
2-ethyl-4-fluorobenzenethiol
CID 91874071
2-heptylbenzene-1,4-dithiol
CID 67231552
3-bromo-4-ethylbenzenethiol
CID 91873957
1-(3-ethyl-4-sulfanylphenyl)propan-1-one
CID 130877181
2-(2-phenylethyl)benzene-1,4-dithiol
CID 175582807
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058
2-ethylbenzenethiol;hydrochloride;tetrahydrofluoride
CID 173051848
2-ethyl-5-methylbenzenethiol
CID 91873863
3-(2,2-dimethylpropyl)-4-fluorobenzenethiol
CID 143689241
4-ethyl-3-sulfanylbenzoic acid
CID 91874390

Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzene-1,4-dithiol;propane?
The IUPAC name of 2-ethylbenzene-1,4-dithiol;propane (CID 142232645) is 2-ethylbenzene-1,4-dithiol;propane.
What is the SMILES notation for 2-ethylbenzene-1,4-dithiol;propane?
The canonical SMILES for 2-ethylbenzene-1,4-dithiol;propane is CCC.CCc1cc(S)ccc1S.
What is the InChIKey of 2-ethylbenzene-1,4-dithiol;propane?
The InChIKey is RLUNNLBBCVKSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S2.C3H8/c1-2-6-5-7(9)3-4-8(6)10;1-3-2/h3-5,9-10H,2H2,1H3;3H2,1-2H3.
What are the key properties of 2-ethylbenzene-1,4-dithiol;propane?
2-ethylbenzene-1,4-dithiol;propane has a molecular weight of 214.40 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzene-1,4-dithiol;propane is sourced from PubChem (CID 142232645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).