CID 158402729

C9H14N2O2S — CID 158402729

IUPAC—
SMILESCc1ccc([C@H](C)N)cc1.N=S(=O)=O
InChIInChI=1S/C9H13N.HNO2S/c1-7-3-5-9(6-4-7)8(2)10;1-4(2)3/h3-6,8H,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeyGYHMRXPDUFGAAZ-QRPNPIFTSA-N
MW214.29 g/mol
LogP1.64
Rot. Bonds1

About CID 158402729

CID 158402729 (PubChem CID 158402729) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol.

Molecular Properties

Compound NameCID 158402729
PubChem CID158402729
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name—
SMILESCc1ccc([C@H](C)N)cc1.N=S(=O)=O
InChIInChI=1S/C9H13N.HNO2S/c1-7-3-5-9(6-4-7)8(2)10;1-4(2)3/h3-6,8H,10H2,1-2H3;1H/t8-;/m0./s1
InChIKeyGYHMRXPDUFGAAZ-QRPNPIFTSA-N
XLogP1.64
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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sulfino 2-(4-methylphenyl)propanoate
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CID 15930770
amino-(4-methylphenyl)methanol
CID 70304176
bromo-(4-methylphenyl)methanamine
CID 22286716
1-[(1S,2R)-1-[(1S,2R)-2,3-dimethyl-1-(4-methylphenyl)butyl]sulfinyl-2,3-dimethylbutyl]-4-methylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 158402729?
The IUPAC name of CID 158402729 (CID 158402729) is not available.
What is the SMILES notation for CID 158402729?
The canonical SMILES for CID 158402729 is Cc1ccc([C@H](C)N)cc1.N=S(=O)=O.
What is the InChIKey of CID 158402729?
The InChIKey is GYHMRXPDUFGAAZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H13N.HNO2S/c1-7-3-5-9(6-4-7)8(2)10;1-4(2)3/h3-6,8H,10H2,1-2H3;1H/t8-;/m0./s1.
What are the key properties of CID 158402729?
CID 158402729 has a molecular weight of 214.29 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158402729 is sourced from PubChem (CID 158402729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).