carbamodithioic acid;2-chlorobuta-1,3-diene

C5H8ClNS2 — CID 88511716

IUPACcarbamodithioic acid;2-chlorobuta-1,3-diene
SMILESC=CC(=C)Cl.NC(=S)S
InChIInChI=1S/C4H5Cl.CH3NS2/c1-3-4(2)5;2-1(3)4/h3H,1-2H2;(H3,2,3,4)
InChIKeyZYHBMDZMQOJBGU-UHFFFAOYSA-N
MW181.71 g/mol
LogP2.08
Rot. Bonds1

About carbamodithioic acid;2-chlorobuta-1,3-diene

carbamodithioic acid;2-chlorobuta-1,3-diene (PubChem CID 88511716) has the molecular formula C5H8ClNS2 and a molecular weight of 181.71 g/mol. Its IUPAC name is carbamodithioic acid;2-chlorobuta-1,3-diene.

Molecular Properties

Compound Namecarbamodithioic acid;2-chlorobuta-1,3-diene
PubChem CID88511716
Molecular FormulaC5H8ClNS2
Molecular Weight181.71 g/mol
Exact Mass180.98
IUPAC Namecarbamodithioic acid;2-chlorobuta-1,3-diene
SMILESC=CC(=C)Cl.NC(=S)S
InChIInChI=1S/C4H5Cl.CH3NS2/c1-3-4(2)5;2-1(3)4/h3H,1-2H2;(H3,2,3,4)
InChIKeyZYHBMDZMQOJBGU-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.71
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;2-chlorobuta-1,3-diene?
The IUPAC name of carbamodithioic acid;2-chlorobuta-1,3-diene (CID 88511716) is carbamodithioic acid;2-chlorobuta-1,3-diene.
What is the SMILES notation for carbamodithioic acid;2-chlorobuta-1,3-diene?
The canonical SMILES for carbamodithioic acid;2-chlorobuta-1,3-diene is C=CC(=C)Cl.NC(=S)S.
What is the InChIKey of carbamodithioic acid;2-chlorobuta-1,3-diene?
The InChIKey is ZYHBMDZMQOJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl.CH3NS2/c1-3-4(2)5;2-1(3)4/h3H,1-2H2;(H3,2,3,4).
What are the key properties of carbamodithioic acid;2-chlorobuta-1,3-diene?
carbamodithioic acid;2-chlorobuta-1,3-diene has a molecular weight of 181.71 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;2-chlorobuta-1,3-diene is sourced from PubChem (CID 88511716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).