cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate

C13H25NS5 — CID 57109387

IUPACcyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate
SMILESCC(C)SN(SC(C)C)C(=S)SSC1CCCCC1
InChIInChI=1S/C13H25NS5/c1-10(2)16-14(17-11(3)4)13(15)19-18-12-8-6-5-7-9-12/h10-12H,5-9H2,1-4H3
InChIKeyINVKCNWOKPZFMH-UHFFFAOYSA-N
MW355.69 g/mol
LogP6.40
Rot. Bonds6

About cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate

cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate (PubChem CID 57109387) has the molecular formula C13H25NS5 and a molecular weight of 355.69 g/mol. Its IUPAC name is cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate.

Molecular Properties

Compound Namecyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate
PubChem CID57109387
Molecular FormulaC13H25NS5
Molecular Weight355.69 g/mol
Exact Mass355.06
IUPAC Namecyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate
SMILESCC(C)SN(SC(C)C)C(=S)SSC1CCCCC1
InChIInChI=1S/C13H25NS5/c1-10(2)16-14(17-11(3)4)13(15)19-18-12-8-6-5-7-9-12/h10-12H,5-9H2,1-4H3
InChIKeyINVKCNWOKPZFMH-UHFFFAOYSA-N
XLogP6.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate?
The IUPAC name of cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate (CID 57109387) is cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate.
What is the SMILES notation for cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate?
The canonical SMILES for cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate is CC(C)SN(SC(C)C)C(=S)SSC1CCCCC1.
What is the InChIKey of cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate?
The InChIKey is INVKCNWOKPZFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS5/c1-10(2)16-14(17-11(3)4)13(15)19-18-12-8-6-5-7-9-12/h10-12H,5-9H2,1-4H3.
What are the key properties of cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate?
cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate has a molecular weight of 355.69 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylsulfanyl N,N-bis(propan-2-ylsulfanyl)carbamodithioate is sourced from PubChem (CID 57109387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).