(2-nonylphenyl)carbamodithioic acid;hydrate

C16H27NOS2 — CID 172688080

IUPAC(2-nonylphenyl)carbamodithioic acid;hydrate
SMILESCCCCCCCCCc1ccccc1NC(=S)S.O
InChIInChI=1S/C16H25NS2.H2O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)17-16(18)19;/h9-10,12-13H,2-8,11H2,1H3,(H2,17,18,19);1H2
InChIKeyUZIJDPZPZDWICF-UHFFFAOYSA-N
MW313.53 g/mol
LogP4.78
Rot. Bonds9

About (2-nonylphenyl)carbamodithioic acid;hydrate

(2-nonylphenyl)carbamodithioic acid;hydrate (PubChem CID 172688080) has the molecular formula C16H27NOS2 and a molecular weight of 313.53 g/mol. Its IUPAC name is (2-nonylphenyl)carbamodithioic acid;hydrate.

Molecular Properties

Compound Name(2-nonylphenyl)carbamodithioic acid;hydrate
PubChem CID172688080
Molecular FormulaC16H27NOS2
Molecular Weight313.53 g/mol
Exact Mass313.15
IUPAC Name(2-nonylphenyl)carbamodithioic acid;hydrate
SMILESCCCCCCCCCc1ccccc1NC(=S)S.O
InChIInChI=1S/C16H25NS2.H2O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)17-16(18)19;/h9-10,12-13H,2-8,11H2,1H3,(H2,17,18,19);1H2
InChIKeyUZIJDPZPZDWICF-UHFFFAOYSA-N
XLogP4.78
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 14981915
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CID 87193127
(2-pentylphenyl)carbamothioic S-acid
CID 87699926
(2-heptadecylphenyl)carbamic acid
CID 71374202
zinc bis(N-(2-butylphenyl)carbamodithioate)
CID 87339212
1,2-dihexylbenzene;hydrate
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1,2-di(undecyl)benzene
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1-dodecyl-2-hexylbenzene
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Frequently Asked Questions

What is the IUPAC name of (2-nonylphenyl)carbamodithioic acid;hydrate?
The IUPAC name of (2-nonylphenyl)carbamodithioic acid;hydrate (CID 172688080) is (2-nonylphenyl)carbamodithioic acid;hydrate.
What is the SMILES notation for (2-nonylphenyl)carbamodithioic acid;hydrate?
The canonical SMILES for (2-nonylphenyl)carbamodithioic acid;hydrate is CCCCCCCCCc1ccccc1NC(=S)S.O.
What is the InChIKey of (2-nonylphenyl)carbamodithioic acid;hydrate?
The InChIKey is UZIJDPZPZDWICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS2.H2O/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)17-16(18)19;/h9-10,12-13H,2-8,11H2,1H3,(H2,17,18,19);1H2.
What are the key properties of (2-nonylphenyl)carbamodithioic acid;hydrate?
(2-nonylphenyl)carbamodithioic acid;hydrate has a molecular weight of 313.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nonylphenyl)carbamodithioic acid;hydrate is sourced from PubChem (CID 172688080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).