methyl 4-phenylbenzenecarbodithioate

C14H12S2 — CID 14982602

IUPACmethyl 4-phenylbenzenecarbodithioate
SMILESCSC(=S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12S2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyIMIMFQWHPYGCML-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.39
Rot. Bonds2

About methyl 4-phenylbenzenecarbodithioate

methyl 4-phenylbenzenecarbodithioate (PubChem CID 14982602) has the molecular formula C14H12S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is methyl 4-phenylbenzenecarbodithioate.

Molecular Properties

Compound Namemethyl 4-phenylbenzenecarbodithioate
PubChem CID14982602
Molecular FormulaC14H12S2
Molecular Weight244.38 g/mol
Exact Mass244.04
IUPAC Namemethyl 4-phenylbenzenecarbodithioate
SMILESCSC(=S)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C14H12S2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyIMIMFQWHPYGCML-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl benzenecarbodithioate
CID 144606812
methyl 4-ethenylbenzenecarbodithioate
CID 19973825
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
(2-methylphenyl)-(4-phenylphenyl)methanethione
CID 134917705
1-(4-phenylphenyl)-3-[3-(4-phenylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
CID 88682976
methylsulfanyl 4-phenylbenzoate
CID 91284113
1-phenyl-4-[(2E,4E)-4-(4-phenylphenyl)hexa-2,4-dien-3-yl]benzene
CID 73056693
1-(4-phenylphenyl)ethenol
CID 89336300
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
benzene;1,1'-biphenyl;ethane
CID 158550617
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of methyl 4-phenylbenzenecarbodithioate?
The IUPAC name of methyl 4-phenylbenzenecarbodithioate (CID 14982602) is methyl 4-phenylbenzenecarbodithioate.
What is the SMILES notation for methyl 4-phenylbenzenecarbodithioate?
The canonical SMILES for methyl 4-phenylbenzenecarbodithioate is CSC(=S)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 4-phenylbenzenecarbodithioate?
The InChIKey is IMIMFQWHPYGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12S2/c1-16-14(15)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 4-phenylbenzenecarbodithioate?
methyl 4-phenylbenzenecarbodithioate has a molecular weight of 244.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenylbenzenecarbodithioate is sourced from PubChem (CID 14982602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).