heptane;thiophene;hydrochloride

C11H21ClS — CID 174678395

IUPACheptane;thiophene;hydrochloride
SMILESCCCCCCC.Cl.c1ccsc1
InChIInChI=1S/C7H16.C4H4S.ClH/c1-3-5-7-6-4-2;1-2-4-5-3-1;/h3-7H2,1-2H3;1-4H;1H
InChIKeyJSVGWDYAVODSBC-UHFFFAOYSA-N
MW220.81 g/mol
LogP5.15
Rot. Bonds4

About heptane;thiophene;hydrochloride

heptane;thiophene;hydrochloride (PubChem CID 174678395) has the molecular formula C11H21ClS and a molecular weight of 220.81 g/mol. Its IUPAC name is heptane;thiophene;hydrochloride.

Molecular Properties

Compound Nameheptane;thiophene;hydrochloride
PubChem CID174678395
Molecular FormulaC11H21ClS
Molecular Weight220.81 g/mol
Exact Mass220.11
IUPAC Nameheptane;thiophene;hydrochloride
SMILESCCCCCCC.Cl.c1ccsc1
InChIInChI=1S/C7H16.C4H4S.ClH/c1-3-5-7-6-4-2;1-2-4-5-3-1;/h3-7H2,1-2H3;1-4H;1H
InChIKeyJSVGWDYAVODSBC-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.81
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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bis(heptane);hydrochloride
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pentacosane;hydrochloride
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methane;octane;dihydrochloride
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heptane;phosphane;trihydrochloride
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azane;tritriacontane;hydrochloride
CID 174841743
heptane;silane;trihydrochloride
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bis(octane);silane;dihydrochloride
CID 173470119
dodecane;phosphane;dihydrochloride
CID 173449681
CID 161246447
CID 161246447
hexadecane;pentadecane
CID 159687875

Frequently Asked Questions

What is the IUPAC name of heptane;thiophene;hydrochloride?
The IUPAC name of heptane;thiophene;hydrochloride (CID 174678395) is heptane;thiophene;hydrochloride.
What is the SMILES notation for heptane;thiophene;hydrochloride?
The canonical SMILES for heptane;thiophene;hydrochloride is CCCCCCC.Cl.c1ccsc1.
What is the InChIKey of heptane;thiophene;hydrochloride?
The InChIKey is JSVGWDYAVODSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H4S.ClH/c1-3-5-7-6-4-2;1-2-4-5-3-1;/h3-7H2,1-2H3;1-4H;1H.
What are the key properties of heptane;thiophene;hydrochloride?
heptane;thiophene;hydrochloride has a molecular weight of 220.81 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;thiophene;hydrochloride is sourced from PubChem (CID 174678395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).