CID 158562006

C16H35NaO2PS2 — CID 158562006

IUPAC—
SMILESCCCCCCCCOP(=S)(S)OCCCCCCCC.[Na]
InChIInChI=1S/C16H35O2PS2.Na/c1-3-5-7-9-11-13-15-17-19(20,21)18-16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,20,21);
InChIKeyHQZQXLCAMRQFJO-UHFFFAOYSA-N
MW377.55 g/mol
LogP6.51
Rot. Bonds16

About CID 158562006

CID 158562006 (PubChem CID 158562006) has the molecular formula C16H35NaO2PS2 and a molecular weight of 377.55 g/mol.

Molecular Properties

Compound NameCID 158562006
PubChem CID158562006
Molecular FormulaC16H35NaO2PS2
Molecular Weight377.55 g/mol
Exact Mass377.17
IUPAC Name—
SMILESCCCCCCCCOP(=S)(S)OCCCCCCCC.[Na]
InChIInChI=1S/C16H35O2PS2.Na/c1-3-5-7-9-11-13-15-17-19(20,21)18-16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,20,21);
InChIKeyHQZQXLCAMRQFJO-UHFFFAOYSA-N
XLogP6.51
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596
barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
CID 174264206
CID 156594251
CID 156594251
dodecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217451
octadecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217594
dibutoxy-sulfanyl-sulfanylidene-λ5-phosphane;iron
CID 161397250
bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
CID 21416363
hexoxy-propan-2-yloxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 151700635
dipropoxy-sulfanyl-sulfanylidene-λ5-phosphane;sulfane
CID 173229202
hexoxy-octoxy-sulfanylidene-sulfido-λ5-phosphane
CID 168851280
cyclohexyloxy-nonoxy-sulfanyl-sulfanylidene-λ5-phosphane
CID 174457539

Frequently Asked Questions

What is the IUPAC name of CID 158562006?
The IUPAC name of CID 158562006 (CID 158562006) is not available.
What is the SMILES notation for CID 158562006?
The canonical SMILES for CID 158562006 is CCCCCCCCOP(=S)(S)OCCCCCCCC.[Na].
What is the InChIKey of CID 158562006?
The InChIKey is HQZQXLCAMRQFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O2PS2.Na/c1-3-5-7-9-11-13-15-17-19(20,21)18-16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,20,21);.
What are the key properties of CID 158562006?
CID 158562006 has a molecular weight of 377.55 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158562006 is sourced from PubChem (CID 158562006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).