(2-butylphenyl) carbamodithioate;molybdenum

C11H15MoNS2 — CID 159051812

IUPAC(2-butylphenyl) carbamodithioate;molybdenum
SMILESCCCCc1ccccc1SC(N)=S.[Mo]
InChIInChI=1S/C11H15NS2.Mo/c1-2-3-6-9-7-4-5-8-10(9)14-11(12)13;/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13);
InChIKeyJXIXYCIPIYXJBP-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.36
Rot. Bonds4

About (2-butylphenyl) carbamodithioate;molybdenum

(2-butylphenyl) carbamodithioate;molybdenum (PubChem CID 159051812) has the molecular formula C11H15MoNS2 and a molecular weight of 321.32 g/mol. Its IUPAC name is (2-butylphenyl) carbamodithioate;molybdenum.

Molecular Properties

Compound Name(2-butylphenyl) carbamodithioate;molybdenum
PubChem CID159051812
Molecular FormulaC11H15MoNS2
Molecular Weight321.32 g/mol
Exact Mass322.97
IUPAC Name(2-butylphenyl) carbamodithioate;molybdenum
SMILESCCCCc1ccccc1SC(N)=S.[Mo]
InChIInChI=1S/C11H15NS2.Mo/c1-2-3-6-9-7-4-5-8-10(9)14-11(12)13;/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13);
InChIKeyJXIXYCIPIYXJBP-UHFFFAOYSA-N
XLogP3.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-diheptylphenyl) carbamodithioate;molybdenum
CID 87835431
1-butyl-2-(disulfanyl)benzene
CID 88545056
(2-butylphenyl)sulfanylurea
CID 21150914
1-butyl-2-propan-2-ylsulfanylbenzene
CID 142056517
2-butylbenzamide
CID 15468173
(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
CID 140862881
methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
CID 174984210
CID 159940559
CID 159940559
2-butylbenzenethiol;trihydrofluoride
CID 173024842
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
O-(2-butylphenyl) carbamothioate;carbamothioic S-acid
CID 87663702
(2-butylphenyl)carbamodithioic acid;tungsten
CID 174689067

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) carbamodithioate;molybdenum?
The IUPAC name of (2-butylphenyl) carbamodithioate;molybdenum (CID 159051812) is (2-butylphenyl) carbamodithioate;molybdenum.
What is the SMILES notation for (2-butylphenyl) carbamodithioate;molybdenum?
The canonical SMILES for (2-butylphenyl) carbamodithioate;molybdenum is CCCCc1ccccc1SC(N)=S.[Mo].
What is the InChIKey of (2-butylphenyl) carbamodithioate;molybdenum?
The InChIKey is JXIXYCIPIYXJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2.Mo/c1-2-3-6-9-7-4-5-8-10(9)14-11(12)13;/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13);.
What are the key properties of (2-butylphenyl) carbamodithioate;molybdenum?
(2-butylphenyl) carbamodithioate;molybdenum has a molecular weight of 321.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) carbamodithioate;molybdenum is sourced from PubChem (CID 159051812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).