(4-methylphenyl) 2-sulfanylethyl carbonate

C10H12O3S — CID 166767633

IUPAC(4-methylphenyl) 2-sulfanylethyl carbonate
SMILESCc1ccc(OC(=O)OCCS)cc1
InChIInChI=1S/C10H12O3S/c1-8-2-4-9(5-3-8)13-10(11)12-6-7-14/h2-5,14H,6-7H2,1H3
InChIKeySDQVQITXAKHGAG-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.44
Rot. Bonds3

About (4-methylphenyl) 2-sulfanylethyl carbonate

(4-methylphenyl) 2-sulfanylethyl carbonate (PubChem CID 166767633) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (4-methylphenyl) 2-sulfanylethyl carbonate.

Molecular Properties

Compound Name(4-methylphenyl) 2-sulfanylethyl carbonate
PubChem CID166767633
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(4-methylphenyl) 2-sulfanylethyl carbonate
SMILESCc1ccc(OC(=O)OCCS)cc1
InChIInChI=1S/C10H12O3S/c1-8-2-4-9(5-3-8)13-10(11)12-6-7-14/h2-5,14H,6-7H2,1H3
InChIKeySDQVQITXAKHGAG-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl (4-methylphenyl) carbonate
CID 126720991
bis(4-methylphenyl) carbonate;ethane
CID 145416039
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
CID 122492472
hydroxy (4-methylphenyl) carbonate
CID 142152558
benzyl (4-methylphenyl) carbonate
CID 118690287
(6-methylnaphthalen-2-yl) propyl carbonate
CID 58232642
(6-methylnaphthalen-2-yl) propyl carbonate;propane
CID 123704980
CID 59253499
CID 59253499
[4-[4-[4-(3-prop-2-enoyloxypropoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58671990
2-ethoxycarbonyloxyethyl ethyl carbonate;1,4-xylene
CID 20503523
(4-methylphenoxy)methanethioic S-acid;hydrochloride
CID 88842669
bis(4-methylphenyl) butanedioate
CID 14740597

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-sulfanylethyl carbonate?
The IUPAC name of (4-methylphenyl) 2-sulfanylethyl carbonate (CID 166767633) is (4-methylphenyl) 2-sulfanylethyl carbonate.
What is the SMILES notation for (4-methylphenyl) 2-sulfanylethyl carbonate?
The canonical SMILES for (4-methylphenyl) 2-sulfanylethyl carbonate is Cc1ccc(OC(=O)OCCS)cc1.
What is the InChIKey of (4-methylphenyl) 2-sulfanylethyl carbonate?
The InChIKey is SDQVQITXAKHGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-8-2-4-9(5-3-8)13-10(11)12-6-7-14/h2-5,14H,6-7H2,1H3.
What are the key properties of (4-methylphenyl) 2-sulfanylethyl carbonate?
(4-methylphenyl) 2-sulfanylethyl carbonate has a molecular weight of 212.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-sulfanylethyl carbonate is sourced from PubChem (CID 166767633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).