1λ4-thiacyclohept-7-yne

C6H10S — CID 90375550

IUPAC1λ4-thiacyclohept-7-yne
SMILESC1#SCCCCC1
InChIInChI=1S/C6H10S/c1-2-4-6-7-5-3-1/h1-5H2
InChIKeyIQMDMQLGADHALC-UHFFFAOYSA-N
MW114.21 g/mol
LogP2.25
Rot. Bonds

About 1λ4-thiacyclohept-7-yne

1λ4-thiacyclohept-7-yne (PubChem CID 90375550) has the molecular formula C6H10S and a molecular weight of 114.21 g/mol. Its IUPAC name is 1λ4-thiacyclohept-7-yne.

Molecular Properties

Compound Name1λ4-thiacyclohept-7-yne
PubChem CID90375550
Molecular FormulaC6H10S
Molecular Weight114.21 g/mol
Exact Mass114.05
IUPAC Name1λ4-thiacyclohept-7-yne
SMILESC1#SCCCCC1
InChIInChI=1S/C6H10S/c1-2-4-6-7-5-3-1/h1-5H2
InChIKeyIQMDMQLGADHALC-UHFFFAOYSA-N
XLogP2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

thiane
CID 70180368
thiacyclotridecane
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thiacyclononacosane
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cyclooctyne;cyclopropane
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1,5-dithiacyclohexadeca-6,15-diyne
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CID 175695265
CID 175695265
thiane;thietane;thiirane;thiolane
CID 161072943
azane;thiane
CID 175911384
1λ4-thiacycloprop-3-yne
CID 67471979
1,4,9,12-tetrathiacyclohexadeca-2,10-diyne
CID 10732137
1,4,8-trithiacyclotetradecane
CID 21459618
lithium;hydride;thiane
CID 173428733

Frequently Asked Questions

What is the IUPAC name of 1λ4-thiacyclohept-7-yne?
The IUPAC name of 1λ4-thiacyclohept-7-yne (CID 90375550) is 1λ4-thiacyclohept-7-yne.
What is the SMILES notation for 1λ4-thiacyclohept-7-yne?
The canonical SMILES for 1λ4-thiacyclohept-7-yne is C1#SCCCCC1.
What is the InChIKey of 1λ4-thiacyclohept-7-yne?
The InChIKey is IQMDMQLGADHALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S/c1-2-4-6-7-5-3-1/h1-5H2.
What are the key properties of 1λ4-thiacyclohept-7-yne?
1λ4-thiacyclohept-7-yne has a molecular weight of 114.21 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1λ4-thiacyclohept-7-yne is sourced from PubChem (CID 90375550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).