(2,3-diheptylphenyl) carbamodithioate;molybdenum

C21H35MoNS2 — CID 87835431

IUPAC(2,3-diheptylphenyl) carbamodithioate;molybdenum
SMILESCCCCCCCc1cccc(SC(N)=S)c1CCCCCCC.[Mo]
InChIInChI=1S/C21H35NS2.Mo/c1-3-5-7-9-11-14-18-15-13-17-20(24-21(22)23)19(18)16-12-10-8-6-4-2;/h13,15,17H,3-12,14,16H2,1-2H3,(H2,22,23);
InChIKeyIXVCKOWSCJXJPY-UHFFFAOYSA-N
MW461.59 g/mol
LogP7.05
Rot. Bonds13

About (2,3-diheptylphenyl) carbamodithioate;molybdenum

(2,3-diheptylphenyl) carbamodithioate;molybdenum (PubChem CID 87835431) has the molecular formula C21H35MoNS2 and a molecular weight of 461.59 g/mol. Its IUPAC name is (2,3-diheptylphenyl) carbamodithioate;molybdenum.

Molecular Properties

Compound Name(2,3-diheptylphenyl) carbamodithioate;molybdenum
PubChem CID87835431
Molecular FormulaC21H35MoNS2
Molecular Weight461.59 g/mol
Exact Mass463.13
IUPAC Name(2,3-diheptylphenyl) carbamodithioate;molybdenum
SMILESCCCCCCCc1cccc(SC(N)=S)c1CCCCCCC.[Mo]
InChIInChI=1S/C21H35NS2.Mo/c1-3-5-7-9-11-14-18-15-13-17-20(24-21(22)23)19(18)16-12-10-8-6-4-2;/h13,15,17H,3-12,14,16H2,1-2H3,(H2,22,23);
InChIKeyIXVCKOWSCJXJPY-UHFFFAOYSA-N
XLogP7.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-butylphenyl) carbamodithioate;molybdenum
CID 159051812
1,2,3-tri(icosyl)benzene
CID 90987509
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CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2,3-di(nonadecyl)phenol
CID 151687635
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
[(2,3-dioctylphenyl)disulfanyl]carbamic acid
CID 87984769
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
bis((2,3-dipentylphenyl)sulfanyl-dioxido-sulfanylidene-λ5-phosphane);molybdenum(4+)
CID 87488768
1-ethyl-2,3-dihexadecylbenzene
CID 154356590

Frequently Asked Questions

What is the IUPAC name of (2,3-diheptylphenyl) carbamodithioate;molybdenum?
The IUPAC name of (2,3-diheptylphenyl) carbamodithioate;molybdenum (CID 87835431) is (2,3-diheptylphenyl) carbamodithioate;molybdenum.
What is the SMILES notation for (2,3-diheptylphenyl) carbamodithioate;molybdenum?
The canonical SMILES for (2,3-diheptylphenyl) carbamodithioate;molybdenum is CCCCCCCc1cccc(SC(N)=S)c1CCCCCCC.[Mo].
What is the InChIKey of (2,3-diheptylphenyl) carbamodithioate;molybdenum?
The InChIKey is IXVCKOWSCJXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NS2.Mo/c1-3-5-7-9-11-14-18-15-13-17-20(24-21(22)23)19(18)16-12-10-8-6-4-2;/h13,15,17H,3-12,14,16H2,1-2H3,(H2,22,23);.
What are the key properties of (2,3-diheptylphenyl) carbamodithioate;molybdenum?
(2,3-diheptylphenyl) carbamodithioate;molybdenum has a molecular weight of 461.59 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diheptylphenyl) carbamodithioate;molybdenum is sourced from PubChem (CID 87835431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).