benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid

C22H28O2S2 — CID 146309199

IUPACbenzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
SMILESCC(C)(C)CC(C)(C)c1ccccc1C(=O)S.O=C(S)c1ccccc1
InChIInChI=1S/C15H22OS.C7H6OS/c1-14(2,3)10-15(4,5)12-9-7-6-8-11(12)13(16)17;8-7(9)6-4-2-1-3-5-6/h6-9H,10H2,1-5H3,(H,16,17);1-5H,(H,8,9)
InChIKeyTWWWCBRRPANQPF-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.23
Rot. Bonds4

About benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid

benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid (PubChem CID 146309199) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid.

Molecular Properties

Compound Namebenzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
PubChem CID146309199
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Namebenzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
SMILESCC(C)(C)CC(C)(C)c1ccccc1C(=O)S.O=C(S)c1ccccc1
InChIInChI=1S/C15H22OS.C7H6OS/c1-14(2,3)10-15(4,5)12-9-7-6-8-11(12)13(16)17;8-7(9)6-4-2-1-3-5-6/h6-9H,10H2,1-5H3,(H,16,17);1-5H,(H,8,9)
InChIKeyTWWWCBRRPANQPF-UHFFFAOYSA-N
XLogP6.23
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 19766935
CID 87087528
CID 87087528
benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
CID 87850676
phenyl-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methanone
CID 138525815
2-(trichloromethyl)benzenecarbothioic S-acid
CID 141313140
2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
CID 139838896
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
2-(1-phenylethoxy)-3-(2,4,4-trimethylpentan-2-yl)benzoic acid
CID 154510347
2,3-bis(2,4,4-trimethylpentan-2-yl)benzene-1,4-diol;phthalic acid
CID 88519141
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
2-(2,4,4-trimethylpentan-2-yl)aniline
CID 67789986
[2-(2-hydroxypropan-2-yl)phenyl]-phenylmethanone
CID 15254692

Frequently Asked Questions

What is the IUPAC name of benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid?
The IUPAC name of benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid (CID 146309199) is benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid.
What is the SMILES notation for benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid?
The canonical SMILES for benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid is CC(C)(C)CC(C)(C)c1ccccc1C(=O)S.O=C(S)c1ccccc1.
What is the InChIKey of benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid?
The InChIKey is TWWWCBRRPANQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS.C7H6OS/c1-14(2,3)10-15(4,5)12-9-7-6-8-11(12)13(16)17;8-7(9)6-4-2-1-3-5-6/h6-9H,10H2,1-5H3,(H,16,17);1-5H,(H,8,9).
What are the key properties of benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid?
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid has a molecular weight of 388.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid is sourced from PubChem (CID 146309199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).