(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

C13H21O2PS2 — CID 88640500

IUPAC(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCc1ccc(SP(O)(O)=S)cc1
InChIInChI=1S/C13H21O2PS2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)18-16(14,15)17/h8-11H,2-7H2,1H3,(H2,14,15,17)
InChIKeyBTRCEIWXOGCPNL-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.50
Rot. Bonds8

About (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 88640500) has the molecular formula C13H21O2PS2 and a molecular weight of 304.42 g/mol. Its IUPAC name is (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID88640500
Molecular FormulaC13H21O2PS2
Molecular Weight304.42 g/mol
Exact Mass304.07
IUPAC Name(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCc1ccc(SP(O)(O)=S)cc1
InChIInChI=1S/C13H21O2PS2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)18-16(14,15)17/h8-11H,2-7H2,1H3,(H2,14,15,17)
InChIKeyBTRCEIWXOGCPNL-UHFFFAOYSA-N
XLogP4.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-(4-nonylphenoxy)-(4-nonylphenyl)sulfanyl-sulfanylidene-λ5-phosphane;molybdenum
CID 174164859
nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
nonylbenzene;tris(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 173454942
docosylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 175022672
dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173455450
(4-hexylphenyl) carbamodithioate
CID 174477141
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
(4-pentadecylphenyl)phosphonic acid
CID 68995736
tris(4-nonylphenol);phosphoric acid
CID 71361187
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (CID 88640500) is (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is CCCCCCCc1ccc(SP(O)(O)=S)cc1.
What is the InChIKey of (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is BTRCEIWXOGCPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O2PS2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)18-16(14,15)17/h8-11H,2-7H2,1H3,(H2,14,15,17).
What are the key properties of (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 304.42 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 88640500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).