(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol

C9H9BrS2 — CID 88897319

IUPAC(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol
SMILESC/C(S)=C(/S)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrS2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5,11-12H,1H3/b9-6-
InChIKeyVVKIXRKFNXKDNK-TWGQIWQCSA-N
MW261.21 g/mol
LogP4.00
Rot. Bonds1

About (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol

(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol (PubChem CID 88897319) has the molecular formula C9H9BrS2 and a molecular weight of 261.21 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol
PubChem CID88897319
Molecular FormulaC9H9BrS2
Molecular Weight261.21 g/mol
Exact Mass259.93
IUPAC Name(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol
SMILESC/C(S)=C(/S)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrS2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5,11-12H,1H3/b9-6-
InChIKeyVVKIXRKFNXKDNK-TWGQIWQCSA-N
XLogP4.00
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol?
The IUPAC name of (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol (CID 88897319) is (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol.
What is the SMILES notation for (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol?
The canonical SMILES for (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol is C/C(S)=C(/S)c1ccc(Br)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol?
The InChIKey is VVKIXRKFNXKDNK-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H9BrS2/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5,11-12H,1H3/b9-6-.
What are the key properties of (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol?
(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol has a molecular weight of 261.21 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol is sourced from PubChem (CID 88897319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).