(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol

C30H44O4S2 — CID 101023199

IUPAC(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
SMILESCCCCOc1ccc(/C(S)=C(\S)c2ccc(OCCCC)c(OCCCC)c2)cc1OCCCC
InChIInChI=1S/C30H44O4S2/c1-5-9-17-31-25-15-13-23(21-27(25)33-19-11-7-3)29(35)30(36)24-14-16-26(32-18-10-6-2)28(22-24)34-20-12-8-4/h13-16,21-22,35-36H,5-12,17-20H2,1-4H3/b30-29+
InChIKeyHQAGUEXVHZCKRV-QVIHXGFCSA-N
MW532.81 g/mol
LogP9.09
Rot. Bonds18

About (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol

(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol (PubChem CID 101023199) has the molecular formula C30H44O4S2 and a molecular weight of 532.81 g/mol. Its IUPAC name is (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol.

Molecular Properties

Compound Name(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
PubChem CID101023199
Molecular FormulaC30H44O4S2
Molecular Weight532.81 g/mol
Exact Mass532.27
IUPAC Name(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol
SMILESCCCCOc1ccc(/C(S)=C(\S)c2ccc(OCCCC)c(OCCCC)c2)cc1OCCCC
InChIInChI=1S/C30H44O4S2/c1-5-9-17-31-25-15-13-23(21-27(25)33-19-11-7-3)29(35)30(36)24-14-16-26(32-18-10-6-2)28(22-24)34-20-12-8-4/h13-16,21-22,35-36H,5-12,17-20H2,1-4H3/b30-29+
InChIKeyHQAGUEXVHZCKRV-QVIHXGFCSA-N
XLogP9.09
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
4-bromo-1,2-dibutoxybenzene
CID 10870333
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
4-butoxy-3-methoxybenzamide
CID 47102628
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
4,5-dibutoxybenzene-1,2-dithiol
CID 177461948
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475

Frequently Asked Questions

What is the IUPAC name of (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol?
The IUPAC name of (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol (CID 101023199) is (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol.
What is the SMILES notation for (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol?
The canonical SMILES for (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol is CCCCOc1ccc(/C(S)=C(\S)c2ccc(OCCCC)c(OCCCC)c2)cc1OCCCC.
What is the InChIKey of (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol?
The InChIKey is HQAGUEXVHZCKRV-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H44O4S2/c1-5-9-17-31-25-15-13-23(21-27(25)33-19-11-7-3)29(35)30(36)24-14-16-26(32-18-10-6-2)28(22-24)34-20-12-8-4/h13-16,21-22,35-36H,5-12,17-20H2,1-4H3/b30-29+.
What are the key properties of (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol?
(E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol has a molecular weight of 532.81 g/mol, XLogP of 9.09, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-bis(3,4-dibutoxyphenyl)ethene-1,2-dithiol is sourced from PubChem (CID 101023199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).